id	sid	tid	token	lemma	pos
eurjchem-2237	1	1	a	a	DET
eurjchem-2237	1	2	theoretical	theoretical	ADJ
eurjchem-2237	1	3	density	density	NOUN
eurjchem-2237	1	4	functional	functional	ADJ
eurjchem-2237	1	5	theory	theory	NOUN
eurjchem-2237	1	6	calculation	calculation	NOUN
eurjchem-2237	1	7	-	-	PUNCT
eurjchem-2237	1	8	based	base	VERB
eurjchem-2237	1	9	analysis	analysis	NOUN
eurjchem-2237	1	10	of	of	ADP
eurjchem-2237	1	11	conformers	conformer	NOUN
eurjchem-2237	1	12	of	of	ADP
eurjchem-2237	1	13	p	p	NOUN
eurjchem-2237	1	14	-	-	PUNCT
eurjchem-2237	1	15	xylene	xylene	NOUN
eurjchem-2237	1	16	european	european	PROPN
eurjchem-2237	1	17	journal	journal	PROPN
eurjchem-2237	1	18	of	of	ADP
eurjchem-2237	1	19	chemistry	chemistry	NOUN
eurjchem-2237	1	20	13	13	NUM
eurjchem-2237	1	21	(	(	PUNCT
eurjchem-2237	1	22	2	2	NUM
eurjchem-2237	1	23	)	)	PUNCT
eurjchem-2237	1	24	(	(	PUNCT
eurjchem-2237	1	25	2022	2022	NUM
eurjchem-2237	1	26	)	)	PUNCT
eurjchem-2237	1	27	224	224	NUM
eurjchem-2237	1	28	-	-	SYM
eurjchem-2237	1	29	229	229	NUM
eurjchem-2237	1	30	european	european	ADJ
eurjchem-2237	1	31	journal	journal	PROPN
eurjchem-2237	1	32	of	of	ADP
eurjchem-2237	1	33	chemistry	chemistry	NOUN
eurjchem-2237	1	34	issn	issn	VERB
eurjchem-2237	1	35	2153	2153	NUM
eurjchem-2237	1	36	-	-	SYM
eurjchem-2237	1	37	2249	2249	NUM
eurjchem-2237	1	38	(	(	PUNCT
eurjchem-2237	1	39	print	print	NOUN
eurjchem-2237	1	40	)	)	PUNCT
eurjchem-2237	1	41	/	/	PUNCT
eurjchem-2237	1	42	issn	issn	PROPN
eurjchem-2237	1	43	2153	2153	NUM
eurjchem-2237	1	44	-	-	SYM
eurjchem-2237	1	45	2257	2257	NUM
eurjchem-2237	1	46	(	(	PUNCT
eurjchem-2237	1	47	online	online	ADJ
eurjchem-2237	1	48	)	)	PUNCT
eurjchem-2237	1	49	–	–	PUNCT
eurjchem-2237	2	1	copyright	copyright	NOUN
eurjchem-2237	2	2	©	©	PROPN
eurjchem-2237	2	3	2022	2022	NUM
eurjchem-2237	2	4	the	the	DET
eurjchem-2237	2	5	authors	author	NOUN
eurjchem-2237	2	6	–	–	PUNCT
eurjchem-2237	2	7	atlanta	atlanta	PROPN
eurjchem-2237	2	8	publishing	publishing	PROPN
eurjchem-2237	2	9	house	house	PROPN
eurjchem-2237	2	10	llc	llc	PROPN
eurjchem-2237	2	11	–	–	PUNCT
eurjchem-2237	2	12	printed	print	VERB
eurjchem-2237	2	13	in	in	ADP
eurjchem-2237	2	14	the	the	DET
eurjchem-2237	2	15	usa	usa	PROPN
eurjchem-2237	2	16	.	.	PUNCT
eurjchem-2237	3	1	this	this	DET
eurjchem-2237	3	2	work	work	NOUN
eurjchem-2237	3	3	is	be	AUX
eurjchem-2237	3	4	published	publish	VERB
eurjchem-2237	3	5	and	and	CCONJ
eurjchem-2237	3	6	licensed	license	VERB
eurjchem-2237	3	7	by	by	ADP
eurjchem-2237	3	8	atlanta	atlanta	PROPN
eurjchem-2237	3	9	publishing	publishing	PROPN
eurjchem-2237	3	10	house	house	PROPN
eurjchem-2237	3	11	llc	llc	PROPN
eurjchem-2237	3	12	–	–	PUNCT
eurjchem-2237	3	13	cc	cc	PROPN
eurjchem-2237	3	14	by	by	ADP
eurjchem-2237	3	15	nc	nc	PROPN
eurjchem-2237	3	16	–	–	PUNCT
eurjchem-2237	3	17	some	some	DET
eurjchem-2237	3	18	rights	right	NOUN
eurjchem-2237	3	19	reserved	reserve	VERB
eurjchem-2237	3	20	.	.	PUNCT
eurjchem-2237	4	1	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	PROPN
eurjchem-2237	4	2	european	european	PROPN
eurjchem-2237	4	3	journal	journal	PROPN
eurjchem-2237	4	4	of	of	ADP
eurjchem-2237	4	5	chemistry	chemistry	NOUN
eurjchem-2237	4	6	view	view	NOUN
eurjchem-2237	4	7	journal	journal	PROPN
eurjchem-2237	4	8	online	online	PROPN
eurjchem-2237	4	9	view	view	NOUN
eurjchem-2237	4	10	article	article	NOUN
eurjchem-2237	4	11	online	online	VERB
eurjchem-2237	4	12	a	a	DET
eurjchem-2237	4	13	theoretical	theoretical	ADJ
eurjchem-2237	4	14	density	density	NOUN
eurjchem-2237	4	15	functional	functional	ADJ
eurjchem-2237	4	16	theory	theory	NOUN
eurjchem-2237	4	17	calculation	calculation	NOUN
eurjchem-2237	4	18	-	-	PUNCT
eurjchem-2237	4	19	based	base	VERB
eurjchem-2237	4	20	analysis	analysis	NOUN
eurjchem-2237	4	21	of	of	ADP
eurjchem-2237	4	22	conformers	conformer	NOUN
eurjchem-2237	4	23	of	of	ADP
eurjchem-2237	4	24	p	p	NOUN
eurjchem-2237	4	25	-	-	PUNCT
eurjchem-2237	4	26	xylene	xylene	NOUN
eurjchem-2237	4	27	mohammad	mohammad	PROPN
eurjchem-2237	4	28	suhail	suhail	PROPN
eurjchem-2237	4	29	*	*	PUNCT
eurjchem-2237	4	30	department	department	PROPN
eurjchem-2237	4	31	of	of	ADP
eurjchem-2237	4	32	chemistry	chemistry	NOUN
eurjchem-2237	4	33	,	,	PUNCT
eurjchem-2237	4	34	siddhartha	siddhartha	PROPN
eurjchem-2237	4	35	degree	degree	PROPN
eurjchem-2237	4	36	college	college	NOUN
eurjchem-2237	4	37	,	,	PUNCT
eurjchem-2237	4	38	aakhlaur	aakhlaur	PROPN
eurjchem-2237	4	39	kheri	kheri	PROPN
eurjchem-2237	4	40	(	(	PUNCT
eurjchem-2237	4	41	saharanpur	saharanpur	NOUN
eurjchem-2237	4	42	)	)	PUNCT
eurjchem-2237	4	43	,	,	PUNCT
eurjchem-2237	4	44	uttar	uttar	PROPN
eurjchem-2237	4	45	pradesh-251311	pradesh-251311	PROPN
eurjchem-2237	4	46	,	,	PUNCT
eurjchem-2237	4	47	india	india	PROPN
eurjchem-2237	4	48	*	*	PUNCT
eurjchem-2237	4	49	corresponding	correspond	VERB
eurjchem-2237	4	50	author	author	NOUN
eurjchem-2237	4	51	at	at	ADP
eurjchem-2237	4	52	:	:	PUNCT
eurjchem-2237	4	53	department	department	NOUN
eurjchem-2237	4	54	of	of	ADP
eurjchem-2237	4	55	chemistry	chemistry	NOUN
eurjchem-2237	4	56	,	,	PUNCT
eurjchem-2237	4	57	siddhartha	siddhartha	PROPN
eurjchem-2237	4	58	degree	degree	PROPN
eurjchem-2237	4	59	college	college	NOUN
eurjchem-2237	4	60	,	,	PUNCT
eurjchem-2237	4	61	aakhlaur	aakhlaur	PROPN
eurjchem-2237	4	62	kheri	kheri	PROPN
eurjchem-2237	4	63	(	(	PUNCT
eurjchem-2237	4	64	saharanpur	saharanpur	NOUN
eurjchem-2237	4	65	)	)	PUNCT
eurjchem-2237	4	66	,	,	PUNCT
eurjchem-2237	4	67	uttar	uttar	PROPN
eurjchem-2237	4	68	pradesh-251311	pradesh-251311	PROPN
eurjchem-2237	4	69	,	,	PUNCT
eurjchem-2237	4	70	india	india	PROPN
eurjchem-2237	4	71	.	.	PUNCT
eurjchem-2237	5	1	e	e	X
eurjchem-2237	5	2	-	-	NOUN
eurjchem-2237	5	3	mail	mail	NOUN
eurjchem-2237	5	4	:	:	PUNCT
eurjchem-2237	5	5	suhailchem.786@gmail.com	suhailchem.786@gmail.com	X
eurjchem-2237	5	6	(	(	PUNCT
eurjchem-2237	5	7	m.	m.	NOUN
eurjchem-2237	5	8	suhail	suhail	PROPN
eurjchem-2237	5	9	)	)	PUNCT
eurjchem-2237	5	10	.	.	PUNCT
eurjchem-2237	6	1	10.5155	10.5155	NUM
eurjchem-2237	6	2	/	/	SYM
eurjchem-2237	6	3	eurjchem.13.2.224	eurjchem.13.2.224	NUM
eurjchem-2237	6	4	-	-	SYM
eurjchem-2237	6	5	229.2237	229.2237	NUM
eurjchem-2237	6	6	received	receive	VERB
eurjchem-2237	6	7	:	:	PUNCT
eurjchem-2237	6	8	03	03	NUM
eurjchem-2237	6	9	march	march	NOUN
eurjchem-2237	6	10	2022	2022	NUM
eurjchem-2237	6	11	received	receive	VERB
eurjchem-2237	6	12	in	in	ADP
eurjchem-2237	6	13	revised	revise	VERB
eurjchem-2237	6	14	form	form	NOUN
eurjchem-2237	6	15	:	:	PUNCT
eurjchem-2237	6	16	16	16	NUM
eurjchem-2237	6	17	april	april	PROPN
eurjchem-2237	6	18	2022	2022	NUM
eurjchem-2237	6	19	accepted	accept	VERB
eurjchem-2237	6	20	:	:	PUNCT
eurjchem-2237	6	21	26	26	NUM
eurjchem-2237	6	22	april	april	PROPN
eurjchem-2237	6	23	2022	2022	NUM
eurjchem-2237	6	24	published	publish	VERB
eurjchem-2237	6	25	online	online	ADV
eurjchem-2237	6	26	:	:	PUNCT
eurjchem-2237	6	27	30	30	NUM
eurjchem-2237	6	28	june	june	PROPN
eurjchem-2237	6	29	2022	2022	NUM
eurjchem-2237	6	30	printed	print	VERB
eurjchem-2237	6	31	:	:	PUNCT
eurjchem-2237	6	32	30	30	NUM
eurjchem-2237	6	33	june	june	PROPN
eurjchem-2237	6	34	2022	2022	NUM
eurjchem-2237	6	35	different	different	ADJ
eurjchem-2237	6	36	conformers	conformer	NOUN
eurjchem-2237	6	37	of	of	ADP
eurjchem-2237	6	38	many	many	ADJ
eurjchem-2237	6	39	aliphatic	aliphatic	ADJ
eurjchem-2237	6	40	compounds	compound	NOUN
eurjchem-2237	6	41	such	such	ADJ
eurjchem-2237	6	42	as	as	ADP
eurjchem-2237	6	43	ethane	ethane	NOUN
eurjchem-2237	6	44	,	,	PUNCT
eurjchem-2237	6	45	butane	butane	NOUN
eurjchem-2237	6	46	,	,	PUNCT
eurjchem-2237	6	47	cyclohexane	cyclohexane	NOUN
eurjchem-2237	6	48	and	and	CCONJ
eurjchem-2237	6	49	their	their	PRON
eurjchem-2237	6	50	derivatives	derivative	NOUN
eurjchem-2237	6	51	have	have	AUX
eurjchem-2237	6	52	been	be	AUX
eurjchem-2237	6	53	studied	study	VERB
eurjchem-2237	6	54	to	to	PART
eurjchem-2237	6	55	find	find	VERB
eurjchem-2237	6	56	the	the	DET
eurjchem-2237	6	57	most	most	ADV
eurjchem-2237	6	58	reactive	reactive	ADJ
eurjchem-2237	6	59	as	as	ADV
eurjchem-2237	6	60	well	well	ADV
eurjchem-2237	6	61	as	as	ADP
eurjchem-2237	6	62	the	the	DET
eurjchem-2237	6	63	most	most	ADV
eurjchem-2237	6	64	stable	stable	ADJ
eurjchem-2237	6	65	conformer	conformer	NOUN
eurjchem-2237	6	66	.	.	PUNCT
eurjchem-2237	7	1	for	for	ADP
eurjchem-2237	7	2	the	the	DET
eurjchem-2237	7	3	first	first	ADJ
eurjchem-2237	7	4	time	time	NOUN
eurjchem-2237	7	5	,	,	PUNCT
eurjchem-2237	7	6	two	two	NUM
eurjchem-2237	7	7	conformers	conformer	NOUN
eurjchem-2237	7	8	of	of	ADP
eurjchem-2237	7	9	p	p	NOUN
eurjchem-2237	7	10	-	-	PUNCT
eurjchem-2237	7	11	xylene	xylene	NOUN
eurjchem-2237	7	12	were	be	AUX
eurjchem-2237	7	13	found	find	VERB
eurjchem-2237	7	14	using	use	VERB
eurjchem-2237	7	15	theoretical	theoretical	ADJ
eurjchem-2237	7	16	dft	dft	NOUN
eurjchem-2237	7	17	calculation	calculation	NOUN
eurjchem-2237	7	18	and	and	CCONJ
eurjchem-2237	7	19	the	the	DET
eurjchem-2237	7	20	vibrational	vibrational	ADJ
eurjchem-2237	7	21	modes	mode	NOUN
eurjchem-2237	7	22	,	,	PUNCT
eurjchem-2237	7	23	raman	raman	NOUN
eurjchem-2237	7	24	activity	activity	NOUN
eurjchem-2237	7	25	,	,	PUNCT
eurjchem-2237	7	26	and	and	CCONJ
eurjchem-2237	7	27	other	other	ADJ
eurjchem-2237	7	28	spectra	spectra	NOUN
eurjchem-2237	7	29	of	of	ADP
eurjchem-2237	7	30	each	each	DET
eurjchem-2237	7	31	conformer	conformer	NOUN
eurjchem-2237	7	32	were	be	AUX
eurjchem-2237	7	33	also	also	ADV
eurjchem-2237	7	34	studied	study	VERB
eurjchem-2237	7	35	.	.	PUNCT
eurjchem-2237	8	1	the	the	DET
eurjchem-2237	8	2	most	most	ADV
eurjchem-2237	8	3	significant	significant	ADJ
eurjchem-2237	8	4	data	datum	NOUN
eurjchem-2237	8	5	that	that	PRON
eurjchem-2237	8	6	clearly	clearly	ADV
eurjchem-2237	8	7	distinguished	distinguish	VERB
eurjchem-2237	8	8	both	both	DET
eurjchem-2237	8	9	conformers	conformer	NOUN
eurjchem-2237	8	10	was	be	AUX
eurjchem-2237	8	11	depolarization	depolarization	NOUN
eurjchem-2237	8	12	spectra	spectra	NOUN
eurjchem-2237	8	13	.	.	PUNCT
eurjchem-2237	9	1	besides	besides	SCONJ
eurjchem-2237	9	2	,	,	PUNCT
eurjchem-2237	9	3	many	many	ADJ
eurjchem-2237	9	4	other	other	ADJ
eurjchem-2237	9	5	parameters	parameter	NOUN
eurjchem-2237	9	6	were	be	AUX
eurjchem-2237	9	7	found	find	VERB
eurjchem-2237	9	8	different	different	ADJ
eurjchem-2237	9	9	in	in	ADP
eurjchem-2237	9	10	both	both	DET
eurjchem-2237	9	11	conformers	conformer	NOUN
eurjchem-2237	9	12	of	of	ADP
eurjchem-2237	9	13	p	p	NOUN
eurjchem-2237	9	14	-	-	PUNCT
eurjchem-2237	9	15	xylene	xylene	NOUN
eurjchem-2237	9	16	such	such	ADJ
eurjchem-2237	9	17	as	as	ADP
eurjchem-2237	9	18	mulliken	mulliken	PROPN
eurjchem-2237	9	19	charge	charge	NOUN
eurjchem-2237	9	20	’s	’s	NOUN
eurjchem-2237	9	21	,	,	PUNCT
eurjchem-2237	9	22	optimization	optimization	NOUN
eurjchem-2237	9	23	energy	energy	NOUN
eurjchem-2237	9	24	,	,	PUNCT
eurjchem-2237	9	25	homo	homo	NOUN
eurjchem-2237	9	26	’s	’s	ADV
eurjchem-2237	9	27	of	of	ADP
eurjchem-2237	9	28	both	both	DET
eurjchem-2237	9	29	conformers	conformer	NOUN
eurjchem-2237	9	30	.	.	PUNCT
eurjchem-2237	10	1	also	also	ADV
eurjchem-2237	10	2	,	,	PUNCT
eurjchem-2237	10	3	the	the	DET
eurjchem-2237	10	4	presented	present	VERB
eurjchem-2237	10	5	study	study	NOUN
eurjchem-2237	10	6	predicts	predict	NOUN
eurjchem-2237	10	7	,	,	PUNCT
eurjchem-2237	10	8	why	why	SCONJ
eurjchem-2237	10	9	eclipsed	eclipse	VERB
eurjchem-2237	10	10	conformer	conformer	NOUN
eurjchem-2237	10	11	of	of	ADP
eurjchem-2237	10	12	p	p	NOUN
eurjchem-2237	10	13	-	-	PUNCT
eurjchem-2237	10	14	xylene	xylene	NOUN
eurjchem-2237	10	15	is	be	AUX
eurjchem-2237	10	16	more	more	ADV
eurjchem-2237	10	17	reactive	reactive	ADJ
eurjchem-2237	10	18	than	than	ADP
eurjchem-2237	10	19	staggered	staggered	ADJ
eurjchem-2237	10	20	conformer	conformer	NOUN
eurjchem-2237	10	21	.	.	PUNCT
eurjchem-2237	11	1	the	the	DET
eurjchem-2237	11	2	reactivity	reactivity	NOUN
eurjchem-2237	11	3	of	of	ADP
eurjchem-2237	11	4	the	the	DET
eurjchem-2237	11	5	eclipsed	eclipsed	ADJ
eurjchem-2237	11	6	form	form	NOUN
eurjchem-2237	11	7	is	be	AUX
eurjchem-2237	11	8	explained	explain	VERB
eurjchem-2237	11	9	on	on	ADP
eurjchem-2237	11	10	the	the	DET
eurjchem-2237	11	11	basis	basis	NOUN
eurjchem-2237	11	12	of	of	ADP
eurjchem-2237	11	13	homo	homo	NOUN
eurjchem-2237	11	14	-	-	PUNCT
eurjchem-2237	11	15	lumo	lumo	NOUN
eurjchem-2237	11	16	energy	energy	NOUN
eurjchem-2237	11	17	gap	gap	NOUN
eurjchem-2237	11	18	.	.	PUNCT
eurjchem-2237	12	1	also	also	ADV
eurjchem-2237	12	2	,	,	PUNCT
eurjchem-2237	12	3	the	the	DET
eurjchem-2237	12	4	presented	present	VERB
eurjchem-2237	12	5	study	study	NOUN
eurjchem-2237	12	6	opens	open	VERB
eurjchem-2237	12	7	the	the	DET
eurjchem-2237	12	8	door	door	NOUN
eurjchem-2237	12	9	for	for	SCONJ
eurjchem-2237	12	10	future	future	ADJ
eurjchem-2237	12	11	work	work	NOUN
eurjchem-2237	12	12	to	to	PART
eurjchem-2237	12	13	be	be	AUX
eurjchem-2237	12	14	done	do	VERB
eurjchem-2237	12	15	because	because	SCONJ
eurjchem-2237	12	16	each	each	DET
eurjchem-2237	12	17	conformer	conformer	NOUN
eurjchem-2237	12	18	can	can	AUX
eurjchem-2237	12	19	produce	produce	VERB
eurjchem-2237	12	20	a	a	DET
eurjchem-2237	12	21	specific	specific	ADJ
eurjchem-2237	12	22	product	product	NOUN
eurjchem-2237	12	23	.	.	PUNCT
eurjchem-2237	13	1	moreover	moreover	ADV
eurjchem-2237	13	2	,	,	PUNCT
eurjchem-2237	13	3	the	the	DET
eurjchem-2237	13	4	rates	rate	NOUN
eurjchem-2237	13	5	of	of	ADP
eurjchem-2237	13	6	reaction	reaction	NOUN
eurjchem-2237	13	7	are	be	AUX
eurjchem-2237	13	8	also	also	ADV
eurjchem-2237	13	9	dependent	dependent	ADJ
eurjchem-2237	13	10	on	on	ADP
eurjchem-2237	13	11	the	the	DET
eurjchem-2237	13	12	conformers	conformer	NOUN
eurjchem-2237	13	13	and	and	CCONJ
eurjchem-2237	13	14	their	their	PRON
eurjchem-2237	13	15	relative	relative	ADJ
eurjchem-2237	13	16	stability	stability	NOUN
eurjchem-2237	13	17	.	.	PUNCT
eurjchem-2237	14	1	eclipsed	eclipsed	ADJ
eurjchem-2237	14	2	conformer	conformer	NOUN
eurjchem-2237	14	3	staggered	stagger	VERB
eurjchem-2237	14	4	conformer	conformer	PROPN
eurjchem-2237	14	5	depolarization	depolarization	PROPN
eurjchem-2237	14	6	spectra	spectra	PROPN
eurjchem-2237	14	7	vibrational	vibrational	NOUN
eurjchem-2237	14	8	spectroscopy	spectroscopy	NOUN
eurjchem-2237	14	9	conformers	conformer	NOUN
eurjchem-2237	14	10	of	of	ADP
eurjchem-2237	14	11	p	p	NOUN
eurjchem-2237	14	12	-	-	PUNCT
eurjchem-2237	14	13	xylene	xylene	NOUN
eurjchem-2237	14	14	density	density	NOUN
eurjchem-2237	14	15	functional	functional	ADJ
eurjchem-2237	14	16	theory	theory	NOUN
eurjchem-2237	14	17	(	(	PUNCT
eurjchem-2237	14	18	dft	dft	NOUN
eurjchem-2237	14	19	)	)	PUNCT
eurjchem-2237	14	20	cite	cite	VERB
eurjchem-2237	14	21	this	this	PRON
eurjchem-2237	14	22	:	:	PUNCT
eurjchem-2237	14	23	eur	eur	PROPN
eurjchem-2237	14	24	.	.	PUNCT
eurjchem-2237	15	1	j.	j.	PROPN
eurjchem-2237	15	2	chem	chem	PROPN
eurjchem-2237	15	3	.	.	PUNCT
eurjchem-2237	16	1	2022	2022	NUM
eurjchem-2237	16	2	,	,	PUNCT
eurjchem-2237	16	3	13(2	13(2	PROPN
eurjchem-2237	16	4	)	)	PUNCT
eurjchem-2237	16	5	,	,	PUNCT
eurjchem-2237	16	6	224	224	NUM
eurjchem-2237	16	7	-	-	SYM
eurjchem-2237	16	8	229	229	NUM
eurjchem-2237	16	9	journal	journal	NOUN
eurjchem-2237	16	10	website	website	NOUN
eurjchem-2237	16	11	:	:	PUNCT
eurjchem-2237	16	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2237	16	13	1	1	X
eurjchem-2237	16	14	.	.	PUNCT
eurjchem-2237	16	15	introduction	introduction	NOUN
eurjchem-2237	16	16	conformational	conformational	ADJ
eurjchem-2237	16	17	isomers	isomer	NOUN
eurjchem-2237	16	18	(	(	PUNCT
eurjchem-2237	16	19	conformers	conformer	NOUN
eurjchem-2237	16	20	)	)	PUNCT
eurjchem-2237	16	21	are	be	AUX
eurjchem-2237	16	22	the	the	DET
eurjchem-2237	16	23	isomers	isomer	NOUN
eurjchem-2237	16	24	that	that	PRON
eurjchem-2237	16	25	have	have	VERB
eurjchem-2237	16	26	different	different	ADJ
eurjchem-2237	16	27	orientations	orientation	NOUN
eurjchem-2237	16	28	of	of	ADP
eurjchem-2237	16	29	atoms	atom	NOUN
eurjchem-2237	16	30	due	due	ADP
eurjchem-2237	16	31	to	to	ADP
eurjchem-2237	16	32	the	the	DET
eurjchem-2237	16	33	rotation	rotation	NOUN
eurjchem-2237	16	34	of	of	ADP
eurjchem-2237	16	35	the	the	DET
eurjchem-2237	16	36	sp3	sp3	ADV
eurjchem-2237	16	37	-	-	PUNCT
eurjchem-2237	16	38	hybridized	hybridize	VERB
eurjchem-2237	16	39	centers	center	NOUN
eurjchem-2237	16	40	.	.	PUNCT
eurjchem-2237	17	1	all	all	DET
eurjchem-2237	17	2	conformers	conformer	NOUN
eurjchem-2237	17	3	of	of	ADP
eurjchem-2237	17	4	a	a	DET
eurjchem-2237	17	5	compound	compound	NOUN
eurjchem-2237	17	6	have	have	VERB
eurjchem-2237	17	7	a	a	DET
eurjchem-2237	17	8	very	very	ADV
eurjchem-2237	17	9	small	small	ADJ
eurjchem-2237	17	10	energy	energy	NOUN
eurjchem-2237	17	11	difference	difference	NOUN
eurjchem-2237	17	12	.	.	PUNCT
eurjchem-2237	18	1	the	the	DET
eurjchem-2237	18	2	most	most	ADV
eurjchem-2237	18	3	stable	stable	ADJ
eurjchem-2237	18	4	conformer	conformer	NOUN
eurjchem-2237	18	5	has	have	VERB
eurjchem-2237	18	6	lower	low	ADJ
eurjchem-2237	18	7	energy	energy	NOUN
eurjchem-2237	18	8	than	than	ADP
eurjchem-2237	18	9	the	the	DET
eurjchem-2237	18	10	less	less	ADV
eurjchem-2237	18	11	stable	stable	ADJ
eurjchem-2237	18	12	one	one	NOUN
eurjchem-2237	18	13	.	.	PUNCT
eurjchem-2237	19	1	for	for	ADP
eurjchem-2237	19	2	example	example	NOUN
eurjchem-2237	19	3	,	,	PUNCT
eurjchem-2237	19	4	the	the	DET
eurjchem-2237	19	5	energy	energy	NOUN
eurjchem-2237	19	6	change	change	NOUN
eurjchem-2237	19	7	between	between	ADP
eurjchem-2237	19	8	the	the	DET
eurjchem-2237	19	9	two	two	NUM
eurjchem-2237	19	10	extreme	extreme	ADJ
eurjchem-2237	19	11	conformers	conformer	NOUN
eurjchem-2237	19	12	is	be	AUX
eurjchem-2237	19	13	about	about	ADV
eurjchem-2237	19	14	12	12	NUM
eurjchem-2237	19	15	kj	kj	PROPN
eurjchem-2237	19	16	/	/	SYM
eurjchem-2237	19	17	mol	mol	NOUN
eurjchem-2237	19	18	in	in	ADP
eurjchem-2237	19	19	ethane	ethane	NOUN
eurjchem-2237	19	20	[	[	X
eurjchem-2237	19	21	1	1	NUM
eurjchem-2237	19	22	]	]	PUNCT
eurjchem-2237	19	23	.	.	PUNCT
eurjchem-2237	20	1	many	many	ADJ
eurjchem-2237	20	2	research	research	NOUN
eurjchem-2237	20	3	papers	paper	NOUN
eurjchem-2237	20	4	describing	describe	VERB
eurjchem-2237	20	5	the	the	DET
eurjchem-2237	20	6	conformational	conformational	ADJ
eurjchem-2237	20	7	analysis	analysis	NOUN
eurjchem-2237	20	8	in	in	ADP
eurjchem-2237	20	9	aliphatic	aliphatic	ADJ
eurjchem-2237	20	10	compounds	compound	NOUN
eurjchem-2237	20	11	such	such	ADJ
eurjchem-2237	20	12	as	as	ADP
eurjchem-2237	20	13	ethane1,2	ethane1,2	NOUN
eurjchem-2237	20	14	-	-	PUNCT
eurjchem-2237	20	15	diol	diol	NOUN
eurjchem-2237	21	1	[	[	X
eurjchem-2237	21	2	2	2	NUM
eurjchem-2237	21	3	]	]	PUNCT
eurjchem-2237	21	4	,	,	PUNCT
eurjchem-2237	21	5	1,2	1,2	NUM
eurjchem-2237	21	6	-	-	PUNCT
eurjchem-2237	21	7	bis(o	bis(o	NOUN
eurjchem-2237	21	8	-	-	PUNCT
eurjchem-2237	21	9	carboxyphenoxy)ethane	carboxyphenoxy)ethane	PROPN
eurjchem-2237	22	1	[	[	X
eurjchem-2237	22	2	3	3	NUM
eurjchem-2237	22	3	]	]	PUNCT
eurjchem-2237	22	4	,	,	PUNCT
eurjchem-2237	22	5	n	n	CCONJ
eurjchem-2237	22	6	-	-	PUNCT
eurjchem-2237	22	7	butane	butane	NOUN
eurjchem-2237	22	8	and	and	CCONJ
eurjchem-2237	22	9	n	n	CCONJ
eurjchem-2237	22	10	-	-	PUNCT
eurjchem-2237	22	11	hexane	hexane	NOUN
eurjchem-2237	22	12	[	[	X
eurjchem-2237	22	13	4	4	NUM
eurjchem-2237	22	14	]	]	PUNCT
eurjchem-2237	22	15	1,4	1,4	NUM
eurjchem-2237	22	16	-	-	PUNCT
eurjchem-2237	22	17	dioxane	dioxane	NOUN
eurjchem-2237	22	18	[	[	X
eurjchem-2237	22	19	5	5	NUM
eurjchem-2237	22	20	]	]	PUNCT
eurjchem-2237	22	21	,	,	PUNCT
eurjchem-2237	22	22	were	be	AUX
eurjchem-2237	22	23	appreciated	appreciate	VERB
eurjchem-2237	22	24	.	.	PUNCT
eurjchem-2237	23	1	besides	besides	SCONJ
eurjchem-2237	23	2	,	,	PUNCT
eurjchem-2237	23	3	some	some	DET
eurjchem-2237	23	4	other	other	ADJ
eurjchem-2237	23	5	works	work	NOUN
eurjchem-2237	23	6	have	have	AUX
eurjchem-2237	23	7	also	also	ADV
eurjchem-2237	23	8	been	be	AUX
eurjchem-2237	23	9	done	do	VERB
eurjchem-2237	23	10	on	on	ADP
eurjchem-2237	23	11	the	the	DET
eurjchem-2237	23	12	derivatives	derivative	NOUN
eurjchem-2237	23	13	of	of	ADP
eurjchem-2237	23	14	all	all	DET
eurjchem-2237	23	15	types	type	NOUN
eurjchem-2237	23	16	of	of	ADP
eurjchem-2237	23	17	xylene	xylene	NOUN
eurjchem-2237	23	18	such	such	ADJ
eurjchem-2237	23	19	as	as	ADP
eurjchem-2237	23	20	o	o	NOUN
eurjchem-2237	23	21	-	-	NOUN
eurjchem-2237	23	22	xylene	xylene	NOUN
eurjchem-2237	23	23	[	[	X
eurjchem-2237	23	24	6	6	NUM
eurjchem-2237	23	25	]	]	PUNCT
eurjchem-2237	23	26	,	,	PUNCT
eurjchem-2237	23	27	m	m	NOUN
eurjchem-2237	23	28	-	-	NOUN
eurjchem-2237	23	29	xylene	xylene	NOUN
eurjchem-2237	24	1	[	[	X
eurjchem-2237	24	2	7	7	NUM
eurjchem-2237	24	3	]	]	PUNCT
eurjchem-2237	24	4	,	,	PUNCT
eurjchem-2237	24	5	and	and	CCONJ
eurjchem-2237	24	6	p	p	X
eurjchem-2237	24	7	-	-	PUNCT
eurjchem-2237	24	8	xylene	xylene	NOUN
eurjchem-2237	24	9	[	[	X
eurjchem-2237	24	10	8	8	NUM
eurjchem-2237	24	11	]	]	PUNCT
eurjchem-2237	24	12	,	,	PUNCT
eurjchem-2237	24	13	but	but	CCONJ
eurjchem-2237	24	14	no	no	DET
eurjchem-2237	24	15	paper	paper	NOUN
eurjchem-2237	24	16	regarding	regard	VERB
eurjchem-2237	24	17	the	the	DET
eurjchem-2237	24	18	underivatized	underivatized	ADJ
eurjchem-2237	24	19	p	p	NOUN
eurjchem-2237	24	20	-	-	PUNCT
eurjchem-2237	24	21	xylene	xylene	NOUN
eurjchem-2237	24	22	was	be	AUX
eurjchem-2237	24	23	found	find	VERB
eurjchem-2237	24	24	yet	yet	ADV
eurjchem-2237	24	25	.	.	PUNCT
eurjchem-2237	25	1	nobody	nobody	PRON
eurjchem-2237	25	2	developed	develop	VERB
eurjchem-2237	25	3	an	an	DET
eurjchem-2237	25	4	easy	easy	ADJ
eurjchem-2237	25	5	method	method	NOUN
eurjchem-2237	25	6	that	that	PRON
eurjchem-2237	25	7	i	i	PRON
eurjchem-2237	25	8	did	do	VERB
eurjchem-2237	25	9	to	to	PART
eurjchem-2237	25	10	determine	determine	VERB
eurjchem-2237	25	11	the	the	DET
eurjchem-2237	25	12	most	most	ADV
eurjchem-2237	25	13	stable	stable	ADJ
eurjchem-2237	25	14	conformer	conformer	NOUN
eurjchem-2237	25	15	of	of	ADP
eurjchem-2237	25	16	p	p	NOUN
eurjchem-2237	25	17	-	-	PUNCT
eurjchem-2237	25	18	xylene	xylene	NOUN
eurjchem-2237	25	19	.	.	PUNCT
eurjchem-2237	26	1	there	there	PRON
eurjchem-2237	26	2	are	be	VERB
eurjchem-2237	26	3	many	many	ADJ
eurjchem-2237	26	4	theoretical	theoretical	ADJ
eurjchem-2237	26	5	aspects	aspect	NOUN
eurjchem-2237	26	6	to	to	PART
eurjchem-2237	26	7	determine	determine	VERB
eurjchem-2237	26	8	the	the	DET
eurjchem-2237	26	9	conformers	conformer	NOUN
eurjchem-2237	26	10	of	of	ADP
eurjchem-2237	26	11	a	a	DET
eurjchem-2237	26	12	compound	compound	NOUN
eurjchem-2237	26	13	,	,	PUNCT
eurjchem-2237	26	14	theoretical	theoretical	ADJ
eurjchem-2237	26	15	dft	dft	PROPN
eurjchem-2237	26	16	calculation	calculation	NOUN
eurjchem-2237	26	17	is	be	AUX
eurjchem-2237	26	18	one	one	NUM
eurjchem-2237	26	19	of	of	ADP
eurjchem-2237	26	20	them	they	PRON
eurjchem-2237	26	21	.	.	PUNCT
eurjchem-2237	27	1	in	in	ADP
eurjchem-2237	27	2	the	the	DET
eurjchem-2237	27	3	same	same	ADJ
eurjchem-2237	27	4	way	way	NOUN
eurjchem-2237	27	5	,	,	PUNCT
eurjchem-2237	27	6	there	there	PRON
eurjchem-2237	27	7	are	be	VERB
eurjchem-2237	27	8	many	many	ADJ
eurjchem-2237	27	9	powerful	powerful	ADJ
eurjchem-2237	27	10	tools	tool	NOUN
eurjchem-2237	27	11	and	and	CCONJ
eurjchem-2237	27	12	techniques	technique	NOUN
eurjchem-2237	27	13	to	to	PART
eurjchem-2237	27	14	determine	determine	VERB
eurjchem-2237	27	15	the	the	DET
eurjchem-2237	27	16	conformers	conformer	NOUN
eurjchem-2237	27	17	of	of	ADP
eurjchem-2237	27	18	a	a	DET
eurjchem-2237	27	19	compound	compound	NOUN
eurjchem-2237	27	20	,	,	PUNCT
eurjchem-2237	27	21	vibrational	vibrational	ADJ
eurjchem-2237	27	22	spectroscopy	spectroscopy	NOUN
eurjchem-2237	27	23	is	be	AUX
eurjchem-2237	27	24	one	one	NUM
eurjchem-2237	27	25	of	of	ADP
eurjchem-2237	27	26	them	they	PRON
eurjchem-2237	27	27	[	[	X
eurjchem-2237	27	28	9,10	9,10	NUM
eurjchem-2237	27	29	]	]	X
eurjchem-2237	27	30	.	.	PUNCT
eurjchem-2237	28	1	hence	hence	ADV
eurjchem-2237	28	2	,	,	PUNCT
eurjchem-2237	28	3	the	the	DET
eurjchem-2237	28	4	conformers	conformer	NOUN
eurjchem-2237	28	5	of	of	ADP
eurjchem-2237	28	6	pxylene	pxylene	NOUN
eurjchem-2237	28	7	were	be	AUX
eurjchem-2237	28	8	analyzed	analyze	VERB
eurjchem-2237	28	9	with	with	ADP
eurjchem-2237	28	10	the	the	DET
eurjchem-2237	28	11	help	help	NOUN
eurjchem-2237	28	12	of	of	ADP
eurjchem-2237	28	13	vibrational	vibrational	ADJ
eurjchem-2237	28	14	spectroscopy	spectroscopy	NOUN
eurjchem-2237	28	15	using	use	VERB
eurjchem-2237	28	16	a	a	DET
eurjchem-2237	28	17	dft	dft	NOUN
eurjchem-2237	28	18	calculation	calculation	NOUN
eurjchem-2237	28	19	.	.	PUNCT
eurjchem-2237	29	1	besides	besides	SCONJ
eurjchem-2237	29	2	,	,	PUNCT
eurjchem-2237	29	3	the	the	DET
eurjchem-2237	29	4	most	most	ADV
eurjchem-2237	29	5	important	important	ADJ
eurjchem-2237	29	6	thing	thing	NOUN
eurjchem-2237	29	7	which	which	PRON
eurjchem-2237	29	8	can	can	AUX
eurjchem-2237	29	9	not	not	PART
eurjchem-2237	29	10	be	be	AUX
eurjchem-2237	29	11	denied	deny	VERB
eurjchem-2237	29	12	,	,	PUNCT
eurjchem-2237	29	13	is	be	AUX
eurjchem-2237	29	14	the	the	DET
eurjchem-2237	29	15	property	property	NOUN
eurjchem-2237	29	16	of	of	ADP
eurjchem-2237	29	17	each	each	DET
eurjchem-2237	29	18	conformer	conformer	NOUN
eurjchem-2237	29	19	to	to	PART
eurjchem-2237	29	20	produce	produce	VERB
eurjchem-2237	29	21	a	a	DET
eurjchem-2237	29	22	particular	particular	ADJ
eurjchem-2237	29	23	product	product	NOUN
eurjchem-2237	29	24	by	by	ADP
eurjchem-2237	29	25	virtue	virtue	NOUN
eurjchem-2237	29	26	of	of	ADP
eurjchem-2237	29	27	the	the	DET
eurjchem-2237	29	28	curtin	curtin	PROPN
eurjchem-2237	29	29	-	-	PUNCT
eurjchem-2237	29	30	hammett	hammett	PROPN
eurjchem-2237	29	31	principle	principle	NOUN
eurjchem-2237	30	1	[	[	X
eurjchem-2237	30	2	11	11	NUM
eurjchem-2237	30	3	]	]	PUNCT
eurjchem-2237	30	4	because	because	SCONJ
eurjchem-2237	30	5	the	the	DET
eurjchem-2237	30	6	rates	rate	NOUN
eurjchem-2237	30	7	of	of	ADP
eurjchem-2237	30	8	reaction	reaction	NOUN
eurjchem-2237	30	9	depend	depend	VERB
eurjchem-2237	30	10	on	on	ADP
eurjchem-2237	30	11	the	the	DET
eurjchem-2237	30	12	conformers	conformer	NOUN
eurjchem-2237	30	13	and	and	CCONJ
eurjchem-2237	30	14	their	their	PRON
eurjchem-2237	30	15	relative	relative	ADJ
eurjchem-2237	30	16	stabilities	stability	NOUN
eurjchem-2237	30	17	ruled	rule	VERB
eurjchem-2237	30	18	by	by	ADP
eurjchem-2237	30	19	their	their	PRON
eurjchem-2237	30	20	strain	strain	NOUN
eurjchem-2237	31	1	[	[	X
eurjchem-2237	31	2	12	12	NUM
eurjchem-2237	31	3	]	]	PUNCT
eurjchem-2237	31	4	.	.	PUNCT
eurjchem-2237	32	1	a	a	DET
eurjchem-2237	32	2	little	little	ADJ
eurjchem-2237	32	3	bit	bit	NOUN
eurjchem-2237	32	4	of	of	ADP
eurjchem-2237	32	5	data	datum	NOUN
eurjchem-2237	32	6	regarding	regard	VERB
eurjchem-2237	32	7	the	the	DET
eurjchem-2237	32	8	dimethyl	dimethyl	PROPN
eurjchem-2237	32	9	benzene	benzene	NOUN
eurjchem-2237	32	10	was	be	AUX
eurjchem-2237	32	11	also	also	ADV
eurjchem-2237	32	12	found	find	VERB
eurjchem-2237	32	13	[	[	X
eurjchem-2237	32	14	13	13	NUM
eurjchem-2237	32	15	]	]	PUNCT
eurjchem-2237	32	16	but	but	CCONJ
eurjchem-2237	32	17	the	the	DET
eurjchem-2237	32	18	work	work	NOUN
eurjchem-2237	32	19	done	do	VERB
eurjchem-2237	32	20	was	be	AUX
eurjchem-2237	32	21	not	not	PART
eurjchem-2237	32	22	sufficient	sufficient	ADJ
eurjchem-2237	32	23	especially	especially	ADV
eurjchem-2237	32	24	for	for	ADP
eurjchem-2237	32	25	conformers	conformer	NOUN
eurjchem-2237	32	26	of	of	ADP
eurjchem-2237	32	27	p	p	NOUN
eurjchem-2237	32	28	-	-	PUNCT
eurjchem-2237	32	29	xylene	xylene	NOUN
eurjchem-2237	32	30	.	.	PUNCT
eurjchem-2237	33	1	it	it	PRON
eurjchem-2237	33	2	is	be	AUX
eurjchem-2237	33	3	because	because	SCONJ
eurjchem-2237	33	4	the	the	DET
eurjchem-2237	33	5	authors	author	NOUN
eurjchem-2237	33	6	evaluated	evaluate	VERB
eurjchem-2237	33	7	the	the	DET
eurjchem-2237	33	8	conformers	conformer	NOUN
eurjchem-2237	33	9	of	of	ADP
eurjchem-2237	33	10	only	only	ADV
eurjchem-2237	33	11	meta	meta	ADJ
eurjchem-2237	33	12	-	-	PUNCT
eurjchem-2237	33	13	xylene	xylene	NOUN
eurjchem-2237	33	14	not	not	PART
eurjchem-2237	33	15	that	that	PRON
eurjchem-2237	33	16	of	of	ADP
eurjchem-2237	33	17	p	p	NOUN
eurjchem-2237	33	18	-	-	PUNCT
eurjchem-2237	33	19	xylene	xylene	NOUN
eurjchem-2237	33	20	in	in	ADP
eurjchem-2237	33	21	their	their	PRON
eurjchem-2237	33	22	study	study	NOUN
eurjchem-2237	33	23	.	.	PUNCT
eurjchem-2237	34	1	besides	besides	SCONJ
eurjchem-2237	34	2	,	,	PUNCT
eurjchem-2237	34	3	no	no	DET
eurjchem-2237	34	4	depolarization	depolarization	NOUN
eurjchem-2237	34	5	data	datum	NOUN
eurjchem-2237	34	6	was	be	AUX
eurjchem-2237	34	7	given	give	VERB
eurjchem-2237	34	8	regarding	regard	VERB
eurjchem-2237	34	9	the	the	DET
eurjchem-2237	34	10	differences	difference	NOUN
eurjchem-2237	34	11	between	between	ADP
eurjchem-2237	34	12	conformers	conformer	NOUN
eurjchem-2237	34	13	of	of	ADP
eurjchem-2237	34	14	m	m	PROPN
eurjchem-2237	34	15	-	-	NOUN
eurjchem-2237	34	16	xylene	xylene	NOUN
eurjchem-2237	34	17	.	.	PUNCT
eurjchem-2237	35	1	keeping	keep	VERB
eurjchem-2237	35	2	this	this	DET
eurjchem-2237	35	3	fact	fact	NOUN
eurjchem-2237	35	4	into	into	ADP
eurjchem-2237	35	5	consideration	consideration	NOUN
eurjchem-2237	35	6	,	,	PUNCT
eurjchem-2237	35	7	the	the	DET
eurjchem-2237	35	8	existence	existence	NOUN
eurjchem-2237	35	9	of	of	ADP
eurjchem-2237	35	10	conformers	conformer	NOUN
eurjchem-2237	35	11	of	of	ADP
eurjchem-2237	35	12	p	p	NOUN
eurjchem-2237	35	13	-	-	PUNCT
eurjchem-2237	35	14	xylene	xylene	NOUN
eurjchem-2237	35	15	was	be	AUX
eurjchem-2237	35	16	studied	study	VERB
eurjchem-2237	35	17	.	.	PUNCT
eurjchem-2237	36	1	besides	besides	SCONJ
eurjchem-2237	36	2	,	,	PUNCT
eurjchem-2237	36	3	another	another	DET
eurjchem-2237	36	4	most	most	ADV
eurjchem-2237	36	5	important	important	ADJ
eurjchem-2237	36	6	thing	thing	NOUN
eurjchem-2237	36	7	to	to	PART
eurjchem-2237	36	8	be	be	AUX
eurjchem-2237	36	9	kept	keep	VERB
eurjchem-2237	36	10	in	in	ADP
eurjchem-2237	36	11	mind	mind	NOUN
eurjchem-2237	36	12	is	be	AUX
eurjchem-2237	36	13	the	the	DET
eurjchem-2237	36	14	analysis	analysis	NOUN
eurjchem-2237	36	15	of	of	ADP
eurjchem-2237	36	16	conformers	conformer	NOUN
eurjchem-2237	36	17	on	on	ADP
eurjchem-2237	36	18	the	the	DET
eurjchem-2237	36	19	basis	basis	NOUN
eurjchem-2237	36	20	of	of	ADP
eurjchem-2237	36	21	either	either	CCONJ
eurjchem-2237	36	22	unpolarized	unpolarized	ADJ
eurjchem-2237	36	23	absorption	absorption	NOUN
eurjchem-2237	36	24	(	(	PUNCT
eurjchem-2237	36	25	ir	ir	NOUN
eurjchem-2237	36	26	)	)	PUNCT
eurjchem-2237	36	27	or	or	CCONJ
eurjchem-2237	36	28	linearly	linearly	ADV
eurjchem-2237	36	29	polarized	polarize	VERB
eurjchem-2237	36	30	raman	raman	ADJ
eurjchem-2237	36	31	spectra	spectra	NOUN
eurjchem-2237	36	32	in	in	ADP
eurjchem-2237	36	33	the	the	DET
eurjchem-2237	36	34	case	case	NOUN
eurjchem-2237	36	35	of	of	ADP
eurjchem-2237	36	36	achiral	achiral	ADJ
eurjchem-2237	36	37	molecules	molecule	NOUN
eurjchem-2237	36	38	[	[	X
eurjchem-2237	36	39	14	14	NUM
eurjchem-2237	36	40	-	-	SYM
eurjchem-2237	36	41	19	19	NUM
eurjchem-2237	36	42	]	]	PUNCT
eurjchem-2237	36	43	.	.	PUNCT
eurjchem-2237	37	1	as	as	ADP
eurjchem-2237	37	2	per	per	ADP
eurjchem-2237	37	3	the	the	DET
eurjchem-2237	37	4	literature	literature	NOUN
eurjchem-2237	37	5	survey	survey	NOUN
eurjchem-2237	37	6	,	,	PUNCT
eurjchem-2237	37	7	the	the	DET
eurjchem-2237	37	8	depolarization	depolarization	NOUN
eurjchem-2237	37	9	spectra	spectra	NOUN
eurjchem-2237	37	10	are	be	AUX
eurjchem-2237	37	11	one	one	NUM
eurjchem-2237	37	12	of	of	ADP
eurjchem-2237	37	13	the	the	DET
eurjchem-2237	37	14	most	most	ADV
eurjchem-2237	37	15	significant	significant	ADJ
eurjchem-2237	37	16	tools	tool	NOUN
eurjchem-2237	37	17	for	for	ADP
eurjchem-2237	37	18	conformational	conformational	ADJ
eurjchem-2237	37	19	analysis	analysis	NOUN
eurjchem-2237	37	20	because	because	SCONJ
eurjchem-2237	37	21	each	each	DET
eurjchem-2237	37	22	conformer	conformer	NOUN
eurjchem-2237	37	23	has	have	VERB
eurjchem-2237	37	24	its	its	PRON
eurjchem-2237	37	25	unique	unique	ADJ
eurjchem-2237	37	26	depolarization	depolarization	NOUN
eurjchem-2237	37	27	spectra	spectra	NOUN
eurjchem-2237	38	1	[	[	X
eurjchem-2237	38	2	14	14	NUM
eurjchem-2237	38	3	-	-	SYM
eurjchem-2237	38	4	19	19	NUM
eurjchem-2237	38	5	]	]	PUNCT
eurjchem-2237	38	6	.	.	PUNCT
eurjchem-2237	39	1	hence	hence	ADV
eurjchem-2237	39	2	,	,	PUNCT
eurjchem-2237	39	3	the	the	DET
eurjchem-2237	39	4	depolarization	depolarization	NOUN
eurjchem-2237	39	5	spectra	spectra	NOUN
eurjchem-2237	39	6	were	be	AUX
eurjchem-2237	39	7	generated	generate	VERB
eurjchem-2237	39	8	for	for	ADP
eurjchem-2237	39	9	both	both	DET
eurjchem-2237	39	10	conformers	conformer	NOUN
eurjchem-2237	39	11	of	of	ADP
eurjchem-2237	39	12	p	p	NOUN
eurjchem-2237	39	13	-	-	PUNCT
eurjchem-2237	39	14	xylene	xylene	NOUN
eurjchem-2237	39	15	using	use	VERB
eurjchem-2237	39	16	dft	dft	NOUN
eurjchem-2237	39	17	calculation	calculation	NOUN
eurjchem-2237	39	18	.	.	PUNCT
eurjchem-2237	40	1	it	it	PRON
eurjchem-2237	40	2	is	be	AUX
eurjchem-2237	40	3	because	because	SCONJ
eurjchem-2237	40	4	dft	dft	PROPN
eurjchem-2237	40	5	calculation	calculation	NOUN
eurjchem-2237	40	6	has	have	AUX
eurjchem-2237	40	7	played	play	VERB
eurjchem-2237	40	8	an	an	DET
eurjchem-2237	40	9	important	important	ADJ
eurjchem-2237	40	10	role	role	NOUN
eurjchem-2237	40	11	in	in	ADP
eurjchem-2237	40	12	the	the	DET
eurjchem-2237	40	13	calculation	calculation	NOUN
eurjchem-2237	40	14	of	of	ADP
eurjchem-2237	40	15	unpolarized	unpolarized	ADJ
eurjchem-2237	40	16	absorption	absorption	NOUN
eurjchem-2237	40	17	intensity	intensity	NOUN
eurjchem-2237	40	18	and	and	CCONJ
eurjchem-2237	40	19	vibrational	vibrational	ADJ
eurjchem-2237	40	20	frequencies	frequency	NOUN
eurjchem-2237	40	21	.	.	PUNCT
eurjchem-2237	41	1	besides	besides	SCONJ
eurjchem-2237	41	2	,	,	PUNCT
eurjchem-2237	41	3	density	density	NOUN
eurjchem-2237	41	4	functional	functional	ADJ
eurjchem-2237	41	5	theory	theory	NOUN
eurjchem-2237	41	6	has	have	AUX
eurjchem-2237	41	7	significantly	significantly	ADV
eurjchem-2237	41	8	improved	improve	VERB
eurjchem-2237	41	9	the	the	DET
eurjchem-2237	41	10	correctness	correctness	NOUN
eurjchem-2237	41	11	and	and	CCONJ
eurjchem-2237	41	12	competence	competence	NOUN
eurjchem-2237	41	13	of	of	ADP
eurjchem-2237	41	14	hypothetical	hypothetical	ADJ
eurjchem-2237	41	15	methods	method	NOUN
eurjchem-2237	41	16	[	[	X
eurjchem-2237	41	17	2022	2022	NUM
eurjchem-2237	41	18	]	]	PUNCT
eurjchem-2237	41	19	.	.	PUNCT
eurjchem-2237	42	1	abstract	abstract	ADJ
eurjchem-2237	42	2	research	research	NOUN
eurjchem-2237	42	3	article	article	NOUN
eurjchem-2237	42	4	keywords	keyword	VERB
eurjchem-2237	42	5	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	PROPN
eurjchem-2237	42	6	https://www.eurjchem.com/	https://www.eurjchem.com/	PROPN
eurjchem-2237	42	7	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	https://dx.doi.org/10.5155/eurjchem.13.2.224-229.2237	PROPN
eurjchem-2237	42	8	mailto:suhailchem.786@gmail.com	mailto:suhailchem.786@gmail.com	PROPN
eurjchem-2237	42	9	http://www.eurjchem.com/	http://www.eurjchem.com/	PROPN
eurjchem-2237	42	10	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.2.224-229.2237&domain=pdf&date_stamp=2022-06-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.13.2.224-229.2237&domain=pdf&date_stamp=2022-06-30	PROPN
eurjchem-2237	42	11	mohammad	mohammad	PROPN
eurjchem-2237	42	12	suhail	suhail	PROPN
eurjchem-2237	42	13	/	/	SYM
eurjchem-2237	42	14	european	european	PROPN
eurjchem-2237	42	15	journal	journal	PROPN
eurjchem-2237	42	16	of	of	ADP
eurjchem-2237	42	17	chemistry	chemistry	NOUN
eurjchem-2237	42	18	13	13	NUM
eurjchem-2237	42	19	(	(	PUNCT
eurjchem-2237	42	20	2	2	NUM
eurjchem-2237	42	21	)	)	PUNCT
eurjchem-2237	42	22	(	(	PUNCT
eurjchem-2237	42	23	2022	2022	NUM
eurjchem-2237	42	24	)	)	PUNCT
eurjchem-2237	42	25	224	224	NUM
eurjchem-2237	42	26	-	-	SYM
eurjchem-2237	42	27	229	229	NUM
eurjchem-2237	42	28	225	225	NUM
eurjchem-2237	42	29	2022	2022	NUM
eurjchem-2237	42	30	–	–	PUNCT
eurjchem-2237	42	31	european	european	ADJ
eurjchem-2237	42	32	journal	journal	NOUN
eurjchem-2237	42	33	of	of	ADP
eurjchem-2237	42	34	chemistry	chemistry	NOUN
eurjchem-2237	42	35	–	–	PUNCT
eurjchem-2237	42	36	cc	cc	NOUN
eurjchem-2237	42	37	by	by	ADP
eurjchem-2237	42	38	nc	nc	PROPN
eurjchem-2237	42	39	–	–	PUNCT
eurjchem-2237	42	40	doi	doi	PROPN
eurjchem-2237	42	41	:	:	PUNCT
eurjchem-2237	42	42	10.5155	10.5155	NUM
eurjchem-2237	42	43	/	/	SYM
eurjchem-2237	42	44	eurjchem.13.2.224	eurjchem.13.2.224	NUM
eurjchem-2237	42	45	-	-	SYM
eurjchem-2237	42	46	229.2237	229.2237	NUM
eurjchem-2237	42	47	(	(	PUNCT
eurjchem-2237	42	48	a	a	NOUN
eurjchem-2237	42	49	)	)	PUNCT
eurjchem-2237	42	50	(	(	PUNCT
eurjchem-2237	42	51	b	b	X
eurjchem-2237	42	52	)	)	PUNCT
eurjchem-2237	42	53	figure	figure	NOUN
eurjchem-2237	42	54	1	1	NUM
eurjchem-2237	42	55	.	.	PUNCT
eurjchem-2237	42	56	structures	structure	NOUN
eurjchem-2237	42	57	of	of	ADP
eurjchem-2237	42	58	(	(	PUNCT
eurjchem-2237	42	59	a	a	PRON
eurjchem-2237	42	60	)	)	PUNCT
eurjchem-2237	42	61	eclipsed	eclipsed	ADJ
eurjchem-2237	42	62	form	form	NOUN
eurjchem-2237	42	63	and	and	CCONJ
eurjchem-2237	42	64	(	(	PUNCT
eurjchem-2237	42	65	b	b	NOUN
eurjchem-2237	42	66	)	)	PUNCT
eurjchem-2237	42	67	staggered	staggered	ADJ
eurjchem-2237	42	68	form	form	NOUN
eurjchem-2237	42	69	of	of	ADP
eurjchem-2237	42	70	p	p	NOUN
eurjchem-2237	42	71	-	-	PUNCT
eurjchem-2237	42	72	xylene	xylene	NOUN
eurjchem-2237	42	73	.	.	PUNCT
eurjchem-2237	43	1	(	(	PUNCT
eurjchem-2237	43	2	a	a	X
eurjchem-2237	43	3	)	)	PUNCT
eurjchem-2237	43	4	(	(	PUNCT
eurjchem-2237	43	5	b	b	X
eurjchem-2237	43	6	)	)	PUNCT
eurjchem-2237	43	7	figure	figure	NOUN
eurjchem-2237	43	8	2	2	NUM
eurjchem-2237	43	9	.	.	PUNCT
eurjchem-2237	43	10	vibrational	vibrational	ADJ
eurjchem-2237	43	11	modes	mode	NOUN
eurjchem-2237	43	12	of	of	ADP
eurjchem-2237	43	13	(	(	PUNCT
eurjchem-2237	43	14	a	a	PRON
eurjchem-2237	43	15	)	)	PUNCT
eurjchem-2237	43	16	eclipsed	eclipsed	ADJ
eurjchem-2237	43	17	form	form	NOUN
eurjchem-2237	43	18	(	(	PUNCT
eurjchem-2237	43	19	1st	1st	ADJ
eurjchem-2237	43	20	at	at	ADP
eurjchem-2237	43	21	16.80	16.80	NUM
eurjchem-2237	43	22	and	and	CCONJ
eurjchem-2237	43	23	2nd	2nd	ADJ
eurjchem-2237	43	24	at	at	ADP
eurjchem-2237	43	25	33.25	33.25	NUM
eurjchem-2237	43	26	cm-1	cm-1	NOUN
eurjchem-2237	43	27	)	)	PUNCT
eurjchem-2237	43	28	and	and	CCONJ
eurjchem-2237	43	29	(	(	PUNCT
eurjchem-2237	43	30	b	b	NOUN
eurjchem-2237	43	31	)	)	PUNCT
eurjchem-2237	43	32	staggered	staggered	ADJ
eurjchem-2237	43	33	form	form	NOUN
eurjchem-2237	43	34	(	(	PUNCT
eurjchem-2237	43	35	1st	1st	ADJ
eurjchem-2237	43	36	at	at	ADP
eurjchem-2237	43	37	17.86	17.86	NUM
eurjchem-2237	43	38	cm-1	cm-1	NOUN
eurjchem-2237	43	39	and	and	CCONJ
eurjchem-2237	43	40	2nd	2nd	ADJ
eurjchem-2237	43	41	at	at	ADP
eurjchem-2237	43	42	40.65	40.65	NUM
eurjchem-2237	43	43	cm-1	cm-1	NOUN
eurjchem-2237	43	44	)	)	PUNCT
eurjchem-2237	43	45	.	.	PUNCT
eurjchem-2237	44	1	in	in	ADP
eurjchem-2237	44	2	the	the	DET
eurjchem-2237	44	3	presented	present	VERB
eurjchem-2237	44	4	paper	paper	NOUN
eurjchem-2237	44	5	,	,	PUNCT
eurjchem-2237	44	6	the	the	DET
eurjchem-2237	44	7	capabilities	capability	NOUN
eurjchem-2237	44	8	of	of	ADP
eurjchem-2237	44	9	hypothetical	hypothetical	ADJ
eurjchem-2237	44	10	dft	dft	PROPN
eurjchem-2237	44	11	are	be	AUX
eurjchem-2237	44	12	illustrated	illustrate	VERB
eurjchem-2237	44	13	via	via	ADP
eurjchem-2237	44	14	the	the	DET
eurjchem-2237	44	15	conformation	conformation	NOUN
eurjchem-2237	44	16	analysis	analysis	NOUN
eurjchem-2237	44	17	of	of	ADP
eurjchem-2237	44	18	the	the	DET
eurjchem-2237	44	19	achiral	achiral	ADJ
eurjchem-2237	44	20	pxylene	pxylene	NOUN
eurjchem-2237	44	21	.	.	PUNCT
eurjchem-2237	45	1	2	2	X
eurjchem-2237	45	2	.	.	X
eurjchem-2237	45	3	experimental	experimental	ADJ
eurjchem-2237	45	4	2.1	2.1	NUM
eurjchem-2237	45	5	.	.	PUNCT
eurjchem-2237	45	6	software	software	NOUN
eurjchem-2237	45	7	and	and	CCONJ
eurjchem-2237	45	8	tools	tool	NOUN
eurjchem-2237	45	9	all	all	DET
eurjchem-2237	45	10	software	software	NOUN
eurjchem-2237	45	11	and	and	CCONJ
eurjchem-2237	45	12	tools	tool	NOUN
eurjchem-2237	45	13	used	use	VERB
eurjchem-2237	45	14	for	for	ADP
eurjchem-2237	45	15	the	the	DET
eurjchem-2237	45	16	conformational	conformational	ADJ
eurjchem-2237	45	17	analysis	analysis	NOUN
eurjchem-2237	45	18	of	of	ADP
eurjchem-2237	45	19	p	p	NOUN
eurjchem-2237	45	20	-	-	PUNCT
eurjchem-2237	45	21	xylene	xylene	NOUN
eurjchem-2237	45	22	are	be	AUX
eurjchem-2237	45	23	marvinsketch	marvinsketch	NOUN
eurjchem-2237	45	24	(	(	PUNCT
eurjchem-2237	45	25	16.9.12	16.9.12	NUM
eurjchem-2237	45	26	version	version	NOUN
eurjchem-2237	45	27	)	)	PUNCT
eurjchem-2237	45	28	,	,	PUNCT
eurjchem-2237	45	29	discovery	discovery	NOUN
eurjchem-2237	45	30	studio	studio	NOUN
eurjchem-2237	45	31	,	,	PUNCT
eurjchem-2237	45	32	gaussian(r	gaussian(r	NOUN
eurjchem-2237	45	33	)	)	PUNCT
eurjchem-2237	45	34	03	03	NUM
eurjchem-2237	46	1	program	program	NOUN
eurjchem-2237	46	2	[	[	X
eurjchem-2237	46	3	23	23	NUM
eurjchem-2237	46	4	]	]	PUNCT
eurjchem-2237	46	5	and	and	CCONJ
eurjchem-2237	46	6	gaussview	gaussview	VERB
eurjchem-2237	46	7	6.0	6.0	NUM
eurjchem-2237	47	1	[	[	X
eurjchem-2237	47	2	24	24	NUM
eurjchem-2237	47	3	]	]	PUNCT
eurjchem-2237	47	4	.	.	PUNCT
eurjchem-2237	48	1	2.2	2.2	NUM
eurjchem-2237	48	2	.	.	PUNCT
eurjchem-2237	48	3	simulation	simulation	NOUN
eurjchem-2237	48	4	method	method	VERB
eurjchem-2237	48	5	the	the	DET
eurjchem-2237	48	6	simulation	simulation	NOUN
eurjchem-2237	48	7	study	study	NOUN
eurjchem-2237	48	8	is	be	AUX
eurjchem-2237	48	9	very	very	ADV
eurjchem-2237	48	10	helpful	helpful	ADJ
eurjchem-2237	48	11	in	in	ADP
eurjchem-2237	48	12	understanding	understand	VERB
eurjchem-2237	48	13	the	the	DET
eurjchem-2237	48	14	reaction	reaction	NOUN
eurjchem-2237	48	15	mechanism	mechanism	NOUN
eurjchem-2237	48	16	[	[	X
eurjchem-2237	48	17	25	25	NUM
eurjchem-2237	48	18	-	-	SYM
eurjchem-2237	48	19	28	28	NUM
eurjchem-2237	48	20	]	]	PUNCT
eurjchem-2237	48	21	,	,	PUNCT
eurjchem-2237	48	22	separation	separation	NOUN
eurjchem-2237	48	23	science	science	NOUN
eurjchem-2237	49	1	[	[	X
eurjchem-2237	49	2	10,29	10,29	NUM
eurjchem-2237	49	3	-	-	SYM
eurjchem-2237	49	4	32	32	NUM
eurjchem-2237	49	5	]	]	PUNCT
eurjchem-2237	49	6	,	,	PUNCT
eurjchem-2237	49	7	and	and	CCONJ
eurjchem-2237	49	8	the	the	DET
eurjchem-2237	49	9	existence	existence	NOUN
eurjchem-2237	49	10	of	of	ADP
eurjchem-2237	49	11	conformers	conformer	NOUN
eurjchem-2237	49	12	[	[	X
eurjchem-2237	49	13	33	33	NUM
eurjchem-2237	49	14	]	]	PUNCT
eurjchem-2237	49	15	.	.	PUNCT
eurjchem-2237	50	1	the	the	DET
eurjchem-2237	50	2	presented	present	VERB
eurjchem-2237	50	3	study	study	NOUN
eurjchem-2237	50	4	involved	involve	VERB
eurjchem-2237	50	5	three	three	NUM
eurjchem-2237	50	6	important	important	ADJ
eurjchem-2237	50	7	steps	step	NOUN
eurjchem-2237	50	8	.	.	PUNCT
eurjchem-2237	51	1	the	the	DET
eurjchem-2237	51	2	first	first	ADJ
eurjchem-2237	51	3	step	step	NOUN
eurjchem-2237	51	4	was	be	AUX
eurjchem-2237	51	5	to	to	PART
eurjchem-2237	51	6	prepare	prepare	VERB
eurjchem-2237	51	7	mol	mol	ADP
eurjchem-2237	51	8	files	file	NOUN
eurjchem-2237	51	9	of	of	ADP
eurjchem-2237	51	10	both	both	DET
eurjchem-2237	51	11	conformers	conformer	NOUN
eurjchem-2237	51	12	,	,	PUNCT
eurjchem-2237	51	13	the	the	DET
eurjchem-2237	51	14	second	second	ADJ
eurjchem-2237	51	15	was	be	AUX
eurjchem-2237	51	16	the	the	DET
eurjchem-2237	51	17	calculation	calculation	NOUN
eurjchem-2237	51	18	of	of	ADP
eurjchem-2237	51	19	different	different	ADJ
eurjchem-2237	51	20	parameters	parameter	NOUN
eurjchem-2237	51	21	of	of	ADP
eurjchem-2237	51	22	each	each	DET
eurjchem-2237	51	23	conformer	conformer	NOUN
eurjchem-2237	51	24	for	for	ADP
eurjchem-2237	51	25	the	the	DET
eurjchem-2237	51	26	conformational	conformational	ADJ
eurjchem-2237	51	27	analysis	analysis	NOUN
eurjchem-2237	51	28	,	,	PUNCT
eurjchem-2237	51	29	and	and	CCONJ
eurjchem-2237	51	30	the	the	DET
eurjchem-2237	51	31	final	final	ADJ
eurjchem-2237	51	32	step	step	NOUN
eurjchem-2237	51	33	was	be	AUX
eurjchem-2237	51	34	the	the	DET
eurjchem-2237	51	35	analysis	analysis	NOUN
eurjchem-2237	51	36	of	of	ADP
eurjchem-2237	51	37	data	datum	NOUN
eurjchem-2237	51	38	.	.	PUNCT
eurjchem-2237	52	1	first	first	ADV
eurjchem-2237	52	2	,	,	PUNCT
eurjchem-2237	52	3	the	the	DET
eurjchem-2237	52	4	structures	structure	NOUN
eurjchem-2237	52	5	of	of	ADP
eurjchem-2237	52	6	both	both	DET
eurjchem-2237	52	7	conformers	conformer	NOUN
eurjchem-2237	52	8	i.e.	i.e.	X
eurjchem-2237	52	9	eclipsed	eclipse	VERB
eurjchem-2237	52	10	(	(	PUNCT
eurjchem-2237	52	11	figure	figure	NOUN
eurjchem-2237	52	12	1a	1a	NOUN
eurjchem-2237	52	13	)	)	PUNCT
eurjchem-2237	52	14	and	and	CCONJ
eurjchem-2237	52	15	staggered	stagger	VERB
eurjchem-2237	52	16	(	(	PUNCT
eurjchem-2237	52	17	figure	figure	NOUN
eurjchem-2237	52	18	1b	1b	NUM
eurjchem-2237	52	19	)	)	PUNCT
eurjchem-2237	52	20	were	be	AUX
eurjchem-2237	52	21	drawn	draw	VERB
eurjchem-2237	52	22	by	by	ADP
eurjchem-2237	52	23	marvinsketch	marvinsketch	NOUN
eurjchem-2237	52	24	software	software	NOUN
eurjchem-2237	52	25	and	and	CCONJ
eurjchem-2237	52	26	saved	save	VERB
eurjchem-2237	52	27	in	in	ADP
eurjchem-2237	52	28	“	"	PUNCT
eurjchem-2237	52	29	mol	mol	ADP
eurjchem-2237	52	30	file	file	NOUN
eurjchem-2237	52	31	”	"	PUNCT
eurjchem-2237	52	32	format	format	NOUN
eurjchem-2237	52	33	.	.	PUNCT
eurjchem-2237	53	1	the	the	DET
eurjchem-2237	53	2	confirmation	confirmation	NOUN
eurjchem-2237	53	3	of	of	ADP
eurjchem-2237	53	4	the	the	DET
eurjchem-2237	53	5	correctness	correctness	NOUN
eurjchem-2237	53	6	of	of	ADP
eurjchem-2237	53	7	each	each	DET
eurjchem-2237	53	8	structure	structure	NOUN
eurjchem-2237	53	9	was	be	AUX
eurjchem-2237	53	10	done	do	VERB
eurjchem-2237	53	11	using	use	VERB
eurjchem-2237	53	12	discovery	discovery	NOUN
eurjchem-2237	53	13	studio	studio	NOUN
eurjchem-2237	53	14	software	software	NOUN
eurjchem-2237	53	15	.	.	PUNCT
eurjchem-2237	54	1	after	after	ADP
eurjchem-2237	54	2	that	that	PRON
eurjchem-2237	54	3	,	,	PUNCT
eurjchem-2237	54	4	the	the	DET
eurjchem-2237	54	5	calculation	calculation	NOUN
eurjchem-2237	54	6	for	for	ADP
eurjchem-2237	54	7	different	different	ADJ
eurjchem-2237	54	8	parameters	parameter	NOUN
eurjchem-2237	54	9	was	be	AUX
eurjchem-2237	54	10	done	do	VERB
eurjchem-2237	54	11	using	use	VERB
eurjchem-2237	54	12	gaussian(r	gaussian(r	NOUN
eurjchem-2237	54	13	)	)	PUNCT
eurjchem-2237	54	14	03	03	NUM
eurjchem-2237	54	15	program	program	NOUN
eurjchem-2237	54	16	.	.	PUNCT
eurjchem-2237	55	1	finally	finally	ADV
eurjchem-2237	55	2	,	,	PUNCT
eurjchem-2237	55	3	conformational	conformational	ADJ
eurjchem-2237	55	4	analysis	analysis	NOUN
eurjchem-2237	55	5	was	be	AUX
eurjchem-2237	55	6	done	do	VERB
eurjchem-2237	55	7	by	by	ADP
eurjchem-2237	55	8	gaussview	gaussview	NOUN
eurjchem-2237	55	9	6.0	6.0	NUM
eurjchem-2237	55	10	.	.	PUNCT
eurjchem-2237	56	1	in	in	ADP
eurjchem-2237	56	2	the	the	DET
eurjchem-2237	56	3	presented	present	VERB
eurjchem-2237	56	4	study	study	NOUN
eurjchem-2237	56	5	,	,	PUNCT
eurjchem-2237	56	6	the	the	DET
eurjchem-2237	56	7	main	main	ADJ
eurjchem-2237	56	8	parameters	parameter	NOUN
eurjchem-2237	56	9	planned	plan	VERB
eurjchem-2237	56	10	for	for	ADP
eurjchem-2237	56	11	the	the	DET
eurjchem-2237	56	12	conformational	conformational	ADJ
eurjchem-2237	56	13	analysis	analysis	NOUN
eurjchem-2237	56	14	were	be	AUX
eurjchem-2237	56	15	vibrational	vibrational	ADJ
eurjchem-2237	56	16	modes	mode	NOUN
eurjchem-2237	56	17	with	with	ADP
eurjchem-2237	56	18	displacement	displacement	ADJ
eurjchem-2237	56	19	vector	vector	NOUN
eurjchem-2237	56	20	,	,	PUNCT
eurjchem-2237	56	21	raman	raman	NOUN
eurjchem-2237	56	22	spectrum	spectrum	NOUN
eurjchem-2237	56	23	,	,	PUNCT
eurjchem-2237	56	24	depolarization	depolarization	NOUN
eurjchem-2237	56	25	spectra	spectra	NOUN
eurjchem-2237	56	26	(	(	PUNCT
eurjchem-2237	56	27	p	p	NOUN
eurjchem-2237	56	28	-	-	PUNCT
eurjchem-2237	56	29	depolarization	depolarization	NOUN
eurjchem-2237	56	30	spectrum	spectrum	NOUN
eurjchem-2237	56	31	and	and	CCONJ
eurjchem-2237	56	32	u	u	NOUN
eurjchem-2237	56	33	-	-	NOUN
eurjchem-2237	56	34	depolarization	depolarization	NOUN
eurjchem-2237	56	35	spectrum	spectrum	NOUN
eurjchem-2237	56	36	)	)	PUNCT
eurjchem-2237	56	37	of	of	ADP
eurjchem-2237	56	38	both	both	DET
eurjchem-2237	56	39	conformers	conformer	NOUN
eurjchem-2237	56	40	.	.	PUNCT
eurjchem-2237	57	1	also	also	ADV
eurjchem-2237	57	2	,	,	PUNCT
eurjchem-2237	57	3	some	some	DET
eurjchem-2237	57	4	other	other	ADJ
eurjchem-2237	57	5	parameters	parameter	NOUN
eurjchem-2237	57	6	were	be	AUX
eurjchem-2237	57	7	studied	study	VERB
eurjchem-2237	57	8	.	.	PUNCT
eurjchem-2237	58	1	besides	besides	SCONJ
eurjchem-2237	58	2	the	the	DET
eurjchem-2237	58	3	optimization	optimization	NOUN
eurjchem-2237	58	4	energy	energy	NOUN
eurjchem-2237	58	5	,	,	PUNCT
eurjchem-2237	58	6	the	the	DET
eurjchem-2237	58	7	mulliken	mulliken	PROPN
eurjchem-2237	58	8	’s	’s	PART
eurjchem-2237	58	9	atomic	atomic	ADJ
eurjchem-2237	58	10	charges	charge	NOUN
eurjchem-2237	58	11	in	in	ADP
eurjchem-2237	58	12	coulomb	coulomb	NOUN
eurjchem-2237	58	13	’s	’s	PART
eurjchem-2237	58	14	and	and	CCONJ
eurjchem-2237	58	15	atomic	atomic	ADJ
eurjchem-2237	58	16	polar	polar	ADJ
eurjchem-2237	58	17	tensor	tensor	NOUN
eurjchem-2237	58	18	(	(	PUNCT
eurjchem-2237	58	19	apt	apt	ADJ
eurjchem-2237	58	20	)	)	PUNCT
eurjchem-2237	58	21	charges	charge	NOUN
eurjchem-2237	58	22	acquired	acquire	VERB
eurjchem-2237	58	23	by	by	ADP
eurjchem-2237	58	24	all	all	DET
eurjchem-2237	58	25	atoms	atom	NOUN
eurjchem-2237	58	26	in	in	ADP
eurjchem-2237	58	27	both	both	DET
eurjchem-2237	58	28	conformers	conformer	NOUN
eurjchem-2237	58	29	(	(	PUNCT
eurjchem-2237	58	30	eclipsed	eclipsed	ADJ
eurjchem-2237	58	31	and	and	CCONJ
eurjchem-2237	58	32	staggered	stagger	VERB
eurjchem-2237	58	33	)	)	PUNCT
eurjchem-2237	58	34	of	of	ADP
eurjchem-2237	58	35	pxylene	pxylene	NOUN
eurjchem-2237	58	36	were	be	AUX
eurjchem-2237	58	37	also	also	ADV
eurjchem-2237	58	38	calculated	calculate	VERB
eurjchem-2237	58	39	by	by	ADP
eurjchem-2237	58	40	the	the	DET
eurjchem-2237	58	41	dft	dft	PROPN
eurjchem-2237	58	42	method	method	NOUN
eurjchem-2237	58	43	in	in	ADP
eurjchem-2237	58	44	the	the	DET
eurjchem-2237	58	45	ground	ground	NOUN
eurjchem-2237	58	46	state	state	NOUN
eurjchem-2237	58	47	.	.	PUNCT
eurjchem-2237	59	1	moreover	moreover	ADV
eurjchem-2237	59	2	,	,	PUNCT
eurjchem-2237	59	3	the	the	DET
eurjchem-2237	59	4	difference	difference	NOUN
eurjchem-2237	59	5	in	in	ADP
eurjchem-2237	59	6	energy	energy	NOUN
eurjchem-2237	59	7	in	in	ADP
eurjchem-2237	59	8	homo	homo	NOUN
eurjchem-2237	59	9	of	of	ADP
eurjchem-2237	59	10	both	both	DET
eurjchem-2237	59	11	conformers	conformer	NOUN
eurjchem-2237	59	12	was	be	AUX
eurjchem-2237	59	13	also	also	ADV
eurjchem-2237	59	14	studied	study	VERB
eurjchem-2237	59	15	.	.	PUNCT
eurjchem-2237	60	1	the	the	DET
eurjchem-2237	60	2	basis	basis	NOUN
eurjchem-2237	60	3	set	set	NOUN
eurjchem-2237	60	4	used	use	VERB
eurjchem-2237	60	5	was	be	AUX
eurjchem-2237	60	6	6311++g(d	6311++g(d	NUM
eurjchem-2237	60	7	,	,	PUNCT
eurjchem-2237	60	8	p	p	NOUN
eurjchem-2237	60	9	)	)	PUNCT
eurjchem-2237	60	10	using	use	VERB
eurjchem-2237	60	11	becke	becke	NOUN
eurjchem-2237	60	12	’s	’s	PART
eurjchem-2237	60	13	three	three	NUM
eurjchem-2237	60	14	-	-	PUNCT
eurjchem-2237	60	15	parameter	parameter	NOUN
eurjchem-2237	60	16	hybrid	hybrid	NOUN
eurjchem-2237	60	17	functionals	functional	NOUN
eurjchem-2237	60	18	[	[	X
eurjchem-2237	60	19	34	34	NUM
eurjchem-2237	60	20	]	]	PUNCT
eurjchem-2237	60	21	with	with	ADP
eurjchem-2237	60	22	lee	lee	PROPN
eurjchem-2237	60	23	,	,	PUNCT
eurjchem-2237	60	24	yang	yang	PROPN
eurjchem-2237	60	25	,	,	PUNCT
eurjchem-2237	60	26	and	and	CCONJ
eurjchem-2237	60	27	parr	parr	PROPN
eurjchem-2237	60	28	correlation	correlation	NOUN
eurjchem-2237	60	29	functional	functional	ADJ
eurjchem-2237	60	30	method	method	NOUN
eurjchem-2237	60	31	(	(	PUNCT
eurjchem-2237	60	32	b3lyp	b3lyp	X
eurjchem-2237	60	33	)	)	PUNCT
eurjchem-2237	61	1	[	[	X
eurjchem-2237	61	2	35	35	NUM
eurjchem-2237	61	3	]	]	PUNCT
eurjchem-2237	61	4	.	.	PUNCT
eurjchem-2237	62	1	the	the	DET
eurjchem-2237	62	2	interpretation	interpretation	NOUN
eurjchem-2237	62	3	in	in	ADP
eurjchem-2237	62	4	this	this	DET
eurjchem-2237	62	5	study	study	NOUN
eurjchem-2237	62	6	gave	give	VERB
eurjchem-2237	62	7	the	the	DET
eurjchem-2237	62	8	distinguishable	distinguishable	ADJ
eurjchem-2237	62	9	points	point	NOUN
eurjchem-2237	62	10	between	between	ADP
eurjchem-2237	62	11	two	two	NUM
eurjchem-2237	62	12	conformers	conformer	NOUN
eurjchem-2237	62	13	of	of	ADP
eurjchem-2237	62	14	p	p	NOUN
eurjchem-2237	62	15	-	-	PUNCT
eurjchem-2237	62	16	xylene	xylene	NOUN
eurjchem-2237	62	17	.	.	PUNCT
eurjchem-2237	63	1	3	3	X
eurjchem-2237	63	2	.	.	X
eurjchem-2237	63	3	results	result	NOUN
eurjchem-2237	63	4	and	and	CCONJ
eurjchem-2237	63	5	discussion	discussion	NOUN
eurjchem-2237	63	6	3.1	3.1	NUM
eurjchem-2237	63	7	.	.	PUNCT
eurjchem-2237	64	1	vibrational	vibrational	ADJ
eurjchem-2237	64	2	spectroscopic	spectroscopic	ADJ
eurjchem-2237	64	3	data	datum	NOUN
eurjchem-2237	64	4	both	both	DET
eurjchem-2237	64	5	conformers	conformer	NOUN
eurjchem-2237	64	6	showed	show	VERB
eurjchem-2237	64	7	48	48	NUM
eurjchem-2237	64	8	typed	type	VERB
eurjchem-2237	64	9	vibrational	vibrational	ADJ
eurjchem-2237	64	10	modes	mode	NOUN
eurjchem-2237	64	11	in	in	ADP
eurjchem-2237	64	12	which	which	PRON
eurjchem-2237	64	13	the	the	DET
eurjchem-2237	64	14	first	first	ADJ
eurjchem-2237	64	15	two	two	NUM
eurjchem-2237	64	16	vibrational	vibrational	ADJ
eurjchem-2237	64	17	modes	mode	NOUN
eurjchem-2237	64	18	of	of	ADP
eurjchem-2237	64	19	both	both	DET
eurjchem-2237	64	20	conformers	conformer	NOUN
eurjchem-2237	64	21	were	be	AUX
eurjchem-2237	64	22	different	different	ADJ
eurjchem-2237	64	23	(	(	PUNCT
eurjchem-2237	64	24	figure	figure	NOUN
eurjchem-2237	64	25	2	2	NUM
eurjchem-2237	64	26	)	)	PUNCT
eurjchem-2237	64	27	,	,	PUNCT
eurjchem-2237	64	28	while	while	SCONJ
eurjchem-2237	64	29	other	other	ADJ
eurjchem-2237	64	30	types	type	NOUN
eurjchem-2237	64	31	of	of	ADP
eurjchem-2237	64	32	vibrational	vibrational	ADJ
eurjchem-2237	64	33	modes	mode	NOUN
eurjchem-2237	64	34	were	be	AUX
eurjchem-2237	64	35	the	the	DET
eurjchem-2237	64	36	same	same	ADJ
eurjchem-2237	64	37	.	.	PUNCT
eurjchem-2237	65	1	the	the	DET
eurjchem-2237	65	2	first	first	ADJ
eurjchem-2237	65	3	two	two	NUM
eurjchem-2237	65	4	modes	mode	NOUN
eurjchem-2237	65	5	of	of	ADP
eurjchem-2237	65	6	the	the	DET
eurjchem-2237	65	7	eclipsed	eclipsed	ADJ
eurjchem-2237	65	8	form	form	NOUN
eurjchem-2237	65	9	(	(	PUNCT
eurjchem-2237	65	10	figure	figure	NOUN
eurjchem-2237	65	11	2a	2a	NUM
eurjchem-2237	65	12	)	)	PUNCT
eurjchem-2237	65	13	were	be	AUX
eurjchem-2237	65	14	different	different	ADJ
eurjchem-2237	65	15	from	from	ADP
eurjchem-2237	65	16	those	those	PRON
eurjchem-2237	65	17	of	of	ADP
eurjchem-2237	65	18	the	the	DET
eurjchem-2237	65	19	staggered	staggered	ADJ
eurjchem-2237	65	20	form	form	NOUN
eurjchem-2237	65	21	(	(	PUNCT
eurjchem-2237	65	22	figure	figure	NOUN
eurjchem-2237	65	23	2b	2b	NOUN
eurjchem-2237	65	24	)	)	PUNCT
eurjchem-2237	65	25	.	.	PUNCT
eurjchem-2237	66	1	these	these	DET
eurjchem-2237	66	2	results	result	NOUN
eurjchem-2237	66	3	clearly	clearly	ADV
eurjchem-2237	66	4	showed	show	VERB
eurjchem-2237	66	5	the	the	DET
eurjchem-2237	66	6	different	different	ADJ
eurjchem-2237	66	7	behavior	behavior	NOUN
eurjchem-2237	66	8	of	of	ADP
eurjchem-2237	66	9	each	each	DET
eurjchem-2237	66	10	conformer	conformer	NOUN
eurjchem-2237	66	11	in	in	ADP
eurjchem-2237	66	12	terms	term	NOUN
eurjchem-2237	66	13	of	of	ADP
eurjchem-2237	66	14	vibrational	vibrational	ADJ
eurjchem-2237	66	15	modes	mode	NOUN
eurjchem-2237	66	16	.	.	PUNCT
eurjchem-2237	67	1	226	226	NUM
eurjchem-2237	67	2	mohammad	mohammad	PROPN
eurjchem-2237	67	3	suhail	suhail	PROPN
eurjchem-2237	67	4	/	/	SYM
eurjchem-2237	67	5	european	european	PROPN
eurjchem-2237	67	6	journal	journal	PROPN
eurjchem-2237	67	7	of	of	ADP
eurjchem-2237	67	8	chemistry	chemistry	NOUN
eurjchem-2237	67	9	13	13	NUM
eurjchem-2237	67	10	(	(	PUNCT
eurjchem-2237	67	11	2	2	NUM
eurjchem-2237	67	12	)	)	PUNCT
eurjchem-2237	67	13	(	(	PUNCT
eurjchem-2237	67	14	2022	2022	NUM
eurjchem-2237	67	15	)	)	PUNCT
eurjchem-2237	67	16	224	224	NUM
eurjchem-2237	67	17	-	-	SYM
eurjchem-2237	67	18	229	229	NUM
eurjchem-2237	67	19	2022	2022	NUM
eurjchem-2237	67	20	–	–	PUNCT
eurjchem-2237	67	21	european	european	ADJ
eurjchem-2237	67	22	journal	journal	NOUN
eurjchem-2237	67	23	of	of	ADP
eurjchem-2237	67	24	chemistry	chemistry	NOUN
eurjchem-2237	67	25	–	–	PUNCT
eurjchem-2237	67	26	cc	cc	NOUN
eurjchem-2237	67	27	by	by	ADP
eurjchem-2237	67	28	nc	nc	PROPN
eurjchem-2237	67	29	–	–	PUNCT
eurjchem-2237	67	30	doi	doi	PROPN
eurjchem-2237	67	31	:	:	PUNCT
eurjchem-2237	67	32	10.5155	10.5155	NUM
eurjchem-2237	67	33	/	/	SYM
eurjchem-2237	67	34	eurjchem.13.2.224	eurjchem.13.2.224	NUM
eurjchem-2237	67	35	-	-	SYM
eurjchem-2237	67	36	229.2237	229.2237	NUM
eurjchem-2237	67	37	table	table	NOUN
eurjchem-2237	67	38	1	1	NUM
eurjchem-2237	67	39	.	.	PUNCT
eurjchem-2237	67	40	theoretical	theoretical	PROPN
eurjchem-2237	67	41	dft	dft	PROPN
eurjchem-2237	67	42	calculation	calculation	NOUN
eurjchem-2237	67	43	-	-	PUNCT
eurjchem-2237	67	44	based	base	VERB
eurjchem-2237	67	45	variations	variation	NOUN
eurjchem-2237	67	46	found	find	VERB
eurjchem-2237	67	47	after	after	ADP
eurjchem-2237	67	48	optimization	optimization	NOUN
eurjchem-2237	67	49	of	of	ADP
eurjchem-2237	67	50	conformers	conformer	NOUN
eurjchem-2237	67	51	of	of	ADP
eurjchem-2237	67	52	p	p	NOUN
eurjchem-2237	67	53	-	-	PUNCT
eurjchem-2237	67	54	xylene	xylene	NOUN
eurjchem-2237	67	55	.	.	PUNCT
eurjchem-2237	68	1	parameters	parameter	NOUN
eurjchem-2237	68	2	eclipsed	eclipse	VERB
eurjchem-2237	68	3	staggered	staggered	ADJ
eurjchem-2237	68	4	e(rb+hf	e(rb+hf	PROPN
eurjchem-2237	68	5	-	-	PUNCT
eurjchem-2237	68	6	lyp	lyp	NOUN
eurjchem-2237	68	7	)	)	PUNCT
eurjchem-2237	68	8	-310.96614	-310.96614	NUM
eurjchem-2237	68	9	hartree	hartree	ADJ
eurjchem-2237	68	10	-310.96615	-310.96615	PUNCT
eurjchem-2237	68	11	hartree	hartree	NOUN
eurjchem-2237	68	12	rms	rm	NOUN
eurjchem-2237	68	13	gradient	gradient	NOUN
eurjchem-2237	68	14	norm	norm	NOUN
eurjchem-2237	68	15	2.9273×10	2.9273×10	NOUN
eurjchem-2237	68	16	-	-	SYM
eurjchem-2237	68	17	5	5	NUM
eurjchem-2237	68	18	hartree	hartree	NOUN
eurjchem-2237	68	19	/	/	SYM
eurjchem-2237	68	20	bohr	bohr	PROPN
eurjchem-2237	68	21	7.3311×10	7.3311×10	PROPN
eurjchem-2237	68	22	-	-	SYM
eurjchem-2237	68	23	5	5	NUM
eurjchem-2237	68	24	hartree	hartree	ADJ
eurjchem-2237	68	25	/	/	SYM
eurjchem-2237	68	26	bohr	bohr	PROPN
eurjchem-2237	68	27	dipole	dipole	NOUN
eurjchem-2237	68	28	moment	moment	NOUN
eurjchem-2237	68	29	0.070008714	0.070008714	NUM
eurjchem-2237	68	30	debye	debye	ADJ
eurjchem-2237	68	31	0.0032	0.0032	NUM
eurjchem-2237	68	32	debye	debye	ADJ
eurjchem-2237	68	33	step	step	NOUN
eurjchem-2237	68	34	number	number	NOUN
eurjchem-2237	68	35	8	8	NUM
eurjchem-2237	68	36	7	7	NUM
eurjchem-2237	68	37	maximum	maximum	ADJ
eurjchem-2237	68	38	force	force	NOUN
eurjchem-2237	68	39	9.2×10	9.2×10	NUM
eurjchem-2237	68	40	-	-	SYM
eurjchem-2237	68	41	5	5	NUM
eurjchem-2237	68	42	converged	converge	VERB
eurjchem-2237	68	43	0.000161	0.000161	NUM
eurjchem-2237	68	44	converged	converge	VERB
eurjchem-2237	68	45	rms	rm	NOUN
eurjchem-2237	68	46	force	force	NOUN
eurjchem-2237	68	47	1.5×10	1.5×10	NOUN
eurjchem-2237	68	48	-	-	SYM
eurjchem-2237	68	49	5	5	NUM
eurjchem-2237	68	50	converged	converge	VERB
eurjchem-2237	68	51	3.7×10	3.7×10	NUM
eurjchem-2237	68	52	-	-	SYM
eurjchem-2237	68	53	5	5	NUM
eurjchem-2237	68	54	converged	converge	VERB
eurjchem-2237	68	55	maximum	maximum	ADJ
eurjchem-2237	68	56	displacement	displacement	NOUN
eurjchem-2237	68	57	0.000971	0.000971	NUM
eurjchem-2237	68	58	converged	converge	VERB
eurjchem-2237	68	59	0.000937	0.000937	NUM
eurjchem-2237	68	60	converged	converge	VERB
eurjchem-2237	68	61	rms	rm	NOUN
eurjchem-2237	68	62	displacement	displacement	NOUN
eurjchem-2237	68	63	0.000326	0.000326	NUM
eurjchem-2237	68	64	converged	converge	VERB
eurjchem-2237	68	65	0.000293	0.000293	NUM
eurjchem-2237	68	66	converged	converge	VERB
eurjchem-2237	68	67	predicted	predict	VERB
eurjchem-2237	68	68	energy	energy	NOUN
eurjchem-2237	68	69	change	change	NOUN
eurjchem-2237	68	70	-8.100838×10	-8.100838×10	VERB
eurjchem-2237	68	71	-	-	SYM
eurjchem-2237	68	72	8	8	NUM
eurjchem-2237	68	73	hartree	hartree	ADJ
eurjchem-2237	68	74	-2.898959×10	-2.898959×10	NOUN
eurjchem-2237	68	75	-	-	PUNCT
eurjchem-2237	68	76	7	7	NUM
eurjchem-2237	68	77	hartree	hartree	ADJ
eurjchem-2237	68	78	table	table	NOUN
eurjchem-2237	68	79	2	2	NUM
eurjchem-2237	68	80	.	.	PUNCT
eurjchem-2237	68	81	theoretical	theoretical	PROPN
eurjchem-2237	68	82	dft	dft	PROPN
eurjchem-2237	68	83	calculation	calculation	NOUN
eurjchem-2237	68	84	-	-	PUNCT
eurjchem-2237	68	85	based	base	VERB
eurjchem-2237	68	86	differences	difference	NOUN
eurjchem-2237	68	87	in	in	ADP
eurjchem-2237	68	88	physical	physical	ADJ
eurjchem-2237	68	89	properties	property	NOUN
eurjchem-2237	68	90	of	of	ADP
eurjchem-2237	68	91	conformers	conformer	NOUN
eurjchem-2237	68	92	of	of	ADP
eurjchem-2237	68	93	p	p	NOUN
eurjchem-2237	68	94	-	-	PUNCT
eurjchem-2237	68	95	xylene	xylene	NOUN
eurjchem-2237	68	96	.	.	PUNCT
eurjchem-2237	69	1	parameters	parameter	NOUN
eurjchem-2237	69	2	eclipsed	eclipse	VERB
eurjchem-2237	69	3	staggered	staggered	ADJ
eurjchem-2237	69	4	polarizability	polarizability	NOUN
eurjchem-2237	69	5	93.803	93.803	NUM
eurjchem-2237	69	6	a.u	a.u	PROPN
eurjchem-2237	69	7	.	.	PROPN
eurjchem-2237	69	8	93.917	93.917	NUM
eurjchem-2237	69	9	a.u	a.u	PROPN
eurjchem-2237	69	10	.	.	PROPN
eurjchem-2237	69	11	e	e	X
eurjchem-2237	69	12	(	(	PUNCT
eurjchem-2237	69	13	thermal	thermal	ADJ
eurjchem-2237	69	14	)	)	PUNCT
eurjchem-2237	69	15	101.391	101.391	NUM
eurjchem-2237	69	16	kcal	kcal	NOUN
eurjchem-2237	69	17	/	/	SYM
eurjchem-2237	69	18	mol	mol	ADP
eurjchem-2237	69	19	101.977	101.977	NUM
eurjchem-2237	69	20	kcal	kcal	NOUN
eurjchem-2237	69	21	/	/	SYM
eurjchem-2237	69	22	mol	mol	NOUN
eurjchem-2237	69	23	heat	heat	NOUN
eurjchem-2237	69	24	capacity	capacity	NOUN
eurjchem-2237	69	25	(	(	PUNCT
eurjchem-2237	69	26	cv	cv	PROPN
eurjchem-2237	69	27	)	)	PUNCT
eurjchem-2237	69	28	27.429	27.429	NUM
eurjchem-2237	69	29	cal	cal	PROPN
eurjchem-2237	69	30	/	/	SYM
eurjchem-2237	69	31	mol	mol	PROPN
eurjchem-2237	69	32	-	-	PUNCT
eurjchem-2237	69	33	kelvin	kelvin	PROPN
eurjchem-2237	69	34	29.414	29.414	NUM
eurjchem-2237	69	35	cal	cal	PROPN
eurjchem-2237	69	36	/	/	SYM
eurjchem-2237	69	37	mol	mol	PROPN
eurjchem-2237	69	38	-	-	PUNCT
eurjchem-2237	69	39	kelvin	kelvin	PROPN
eurjchem-2237	69	40	entropy	entropy	PROPN
eurjchem-2237	69	41	(	(	PUNCT
eurjchem-2237	69	42	s	s	NOUN
eurjchem-2237	69	43	)	)	PUNCT
eurjchem-2237	69	44	85.04	85.04	NUM
eurjchem-2237	69	45	cal	cal	NOUN
eurjchem-2237	69	46	/	/	SYM
eurjchem-2237	69	47	mol	mol	PROPN
eurjchem-2237	69	48	-	-	PUNCT
eurjchem-2237	69	49	kelvin	kelvin	PROPN
eurjchem-2237	69	50	90.127	90.127	NUM
eurjchem-2237	69	51	cal	cal	PROPN
eurjchem-2237	69	52	/	/	SYM
eurjchem-2237	69	53	mol	mol	PROPN
eurjchem-2237	69	54	-	-	PUNCT
eurjchem-2237	69	55	kelvin	kelvin	PROPN
eurjchem-2237	69	56	maximum	maximum	PROPN
eurjchem-2237	69	57	force	force	NOUN
eurjchem-2237	69	58	9.6×10	9.6×10	NOUN
eurjchem-2237	69	59	-	-	SYM
eurjchem-2237	69	60	5	5	NUM
eurjchem-2237	69	61	converged	converge	VERB
eurjchem-2237	69	62	0.000245	0.000245	NUM
eurjchem-2237	69	63	converged	converge	VERB
eurjchem-2237	69	64	rms	rm	NOUN
eurjchem-2237	69	65	force	force	NOUN
eurjchem-2237	69	66	2.9×10	2.9×10	NUM
eurjchem-2237	69	67	-	-	SYM
eurjchem-2237	69	68	5	5	NUM
eurjchem-2237	69	69	converged	converge	VERB
eurjchem-2237	69	70	7.5×10	7.5×10	NUM
eurjchem-2237	69	71	-	-	SYM
eurjchem-2237	69	72	5	5	NUM
eurjchem-2237	69	73	converged	converge	VERB
eurjchem-2237	69	74	maximum	maximum	ADJ
eurjchem-2237	69	75	displacement	displacement	NOUN
eurjchem-2237	69	76	0.033885	0.033885	NUM
eurjchem-2237	69	77	not	not	PART
eurjchem-2237	69	78	converged	converge	VERB
eurjchem-2237	69	79	0.0014	0.0014	NUM
eurjchem-2237	69	80	converged	converge	VERB
eurjchem-2237	69	81	rms	rm	NOUN
eurjchem-2237	69	82	displacement	displacement	NOUN
eurjchem-2237	69	83	0.000326	0.000326	NUM
eurjchem-2237	69	84	-	-	SYM
eurjchem-2237	69	85	0.011897	0.011897	NUM
eurjchem-2237	69	86	not	not	PART
eurjchem-2237	69	87	converged	converge	VERB
eurjchem-2237	69	88	0.000542	0.000542	NUM
eurjchem-2237	69	89	converged	converge	VERB
eurjchem-2237	69	90	predicted	predict	VERB
eurjchem-2237	69	91	energy	energy	NOUN
eurjchem-2237	69	92	change	change	NOUN
eurjchem-2237	69	93	-2.115147×10	-2.115147×10	NUM
eurjchem-2237	69	94	-	-	SYM
eurjchem-2237	69	95	7	7	NUM
eurjchem-2237	69	96	hartree	hartree	ADJ
eurjchem-2237	69	97	-3.069361×10	-3.069361×10	PROPN
eurjchem-2237	69	98	-	-	PUNCT
eurjchem-2237	69	99	7	7	NUM
eurjchem-2237	69	100	hartree	hartree	NOUN
eurjchem-2237	69	101	(	(	PUNCT
eurjchem-2237	69	102	a	a	NOUN
eurjchem-2237	69	103	)	)	PUNCT
eurjchem-2237	69	104	(	(	PUNCT
eurjchem-2237	69	105	b	b	X
eurjchem-2237	69	106	)	)	PUNCT
eurjchem-2237	69	107	figure	figure	NOUN
eurjchem-2237	69	108	3	3	NUM
eurjchem-2237	69	109	.	.	PUNCT
eurjchem-2237	69	110	raman	raman	NOUN
eurjchem-2237	69	111	activity	activity	NOUN
eurjchem-2237	69	112	spectrum	spectrum	NOUN
eurjchem-2237	69	113	of	of	ADP
eurjchem-2237	69	114	(	(	PUNCT
eurjchem-2237	69	115	a	a	PRON
eurjchem-2237	69	116	)	)	PUNCT
eurjchem-2237	69	117	eclipsed	eclipsed	ADJ
eurjchem-2237	69	118	and	and	CCONJ
eurjchem-2237	69	119	(	(	PUNCT
eurjchem-2237	69	120	b	b	NOUN
eurjchem-2237	69	121	)	)	PUNCT
eurjchem-2237	69	122	staggered	staggered	ADJ
eurjchem-2237	69	123	form	form	NOUN
eurjchem-2237	69	124	of	of	ADP
eurjchem-2237	69	125	p	p	NOUN
eurjchem-2237	69	126	-	-	PUNCT
eurjchem-2237	69	127	xylene	xylene	NOUN
eurjchem-2237	69	128	.	.	PUNCT
eurjchem-2237	70	1	3.2	3.2	NUM
eurjchem-2237	70	2	.	.	PUNCT
eurjchem-2237	70	3	raman	raman	NOUN
eurjchem-2237	70	4	spectrum	spectrum	VERB
eurjchem-2237	70	5	the	the	DET
eurjchem-2237	70	6	raman	raman	NOUN
eurjchem-2237	70	7	spectrum	spectrum	NOUN
eurjchem-2237	70	8	of	of	ADP
eurjchem-2237	70	9	both	both	DET
eurjchem-2237	70	10	conformers	conformer	NOUN
eurjchem-2237	70	11	of	of	ADP
eurjchem-2237	70	12	p	p	NOUN
eurjchem-2237	70	13	-	-	PUNCT
eurjchem-2237	70	14	xylene	xylene	NOUN
eurjchem-2237	70	15	was	be	AUX
eurjchem-2237	70	16	approximately	approximately	ADV
eurjchem-2237	70	17	the	the	DET
eurjchem-2237	70	18	same	same	ADJ
eurjchem-2237	70	19	,	,	PUNCT
eurjchem-2237	70	20	but	but	CCONJ
eurjchem-2237	70	21	a	a	DET
eurjchem-2237	70	22	very	very	ADV
eurjchem-2237	70	23	small	small	ADJ
eurjchem-2237	70	24	difference	difference	NOUN
eurjchem-2237	70	25	was	be	AUX
eurjchem-2237	70	26	found	find	VERB
eurjchem-2237	70	27	in	in	ADP
eurjchem-2237	70	28	the	the	DET
eurjchem-2237	70	29	range	range	NOUN
eurjchem-2237	70	30	of	of	ADP
eurjchem-2237	70	31	30	30	NUM
eurjchem-2237	70	32	to	to	PART
eurjchem-2237	70	33	50	50	NUM
eurjchem-2237	70	34	cm-1	cm-1	NOUN
eurjchem-2237	70	35	(	(	PUNCT
eurjchem-2237	70	36	figure	figure	NOUN
eurjchem-2237	70	37	3	3	NUM
eurjchem-2237	70	38	)	)	PUNCT
eurjchem-2237	70	39	.	.	PUNCT
eurjchem-2237	71	1	this	this	DET
eurjchem-2237	71	2	difference	difference	NOUN
eurjchem-2237	71	3	in	in	ADP
eurjchem-2237	71	4	data	datum	NOUN
eurjchem-2237	71	5	can	can	AUX
eurjchem-2237	71	6	also	also	ADV
eurjchem-2237	71	7	be	be	AUX
eurjchem-2237	71	8	used	use	VERB
eurjchem-2237	71	9	to	to	PART
eurjchem-2237	71	10	distinguish	distinguish	VERB
eurjchem-2237	71	11	between	between	ADP
eurjchem-2237	71	12	eclipsed	eclipsed	ADJ
eurjchem-2237	71	13	and	and	CCONJ
eurjchem-2237	71	14	staggered	staggered	ADJ
eurjchem-2237	71	15	forms	form	NOUN
eurjchem-2237	71	16	of	of	ADP
eurjchem-2237	71	17	p	p	NOUN
eurjchem-2237	71	18	-	-	PUNCT
eurjchem-2237	71	19	xylene	xylene	NOUN
eurjchem-2237	71	20	.	.	PUNCT
eurjchem-2237	72	1	besides	besides	ADV
eurjchem-2237	72	2	,	,	PUNCT
eurjchem-2237	72	3	both	both	DET
eurjchem-2237	72	4	conformers	conformer	NOUN
eurjchem-2237	72	5	showed	show	VERB
eurjchem-2237	72	6	different	different	ADJ
eurjchem-2237	72	7	raman	raman	NOUN
eurjchem-2237	72	8	activity	activity	NOUN
eurjchem-2237	72	9	at	at	ADP
eurjchem-2237	72	10	3018.83	3018.83	PROPN
eurjchem-2237	72	11	cm-1	cm-1	NOUN
eurjchem-2237	72	12	.	.	PUNCT
eurjchem-2237	73	1	it	it	PRON
eurjchem-2237	73	2	was	be	AUX
eurjchem-2237	73	3	507.8020	507.8020	NUM
eurjchem-2237	73	4	å4	å4	NOUN
eurjchem-2237	73	5	/	/	SYM
eurjchem-2237	73	6	a.m.u	a.m.u	NOUN
eurjchem-2237	73	7	.	.	PUNCT
eurjchem-2237	74	1	in	in	ADP
eurjchem-2237	74	2	the	the	DET
eurjchem-2237	74	3	case	case	NOUN
eurjchem-2237	74	4	of	of	ADP
eurjchem-2237	74	5	eclipsed	eclipsed	ADJ
eurjchem-2237	74	6	form	form	NOUN
eurjchem-2237	74	7	,	,	PUNCT
eurjchem-2237	74	8	and	and	CCONJ
eurjchem-2237	74	9	538.7009	538.7009	NUM
eurjchem-2237	74	10	å4	å4	NOUN
eurjchem-2237	74	11	/	/	SYM
eurjchem-2237	74	12	a.m.u	a.m.u	NOUN
eurjchem-2237	74	13	.	.	PUNCT
eurjchem-2237	75	1	in	in	ADP
eurjchem-2237	75	2	the	the	DET
eurjchem-2237	75	3	case	case	NOUN
eurjchem-2237	75	4	of	of	ADP
eurjchem-2237	75	5	staggered	stagger	VERB
eurjchem-2237	75	6	.	.	PUNCT
eurjchem-2237	76	1	no	no	DET
eurjchem-2237	76	2	such	such	ADJ
eurjchem-2237	76	3	distinguishable	distinguishable	ADJ
eurjchem-2237	76	4	data	datum	NOUN
eurjchem-2237	76	5	was	be	AUX
eurjchem-2237	76	6	observed	observe	VERB
eurjchem-2237	76	7	in	in	ADP
eurjchem-2237	76	8	the	the	DET
eurjchem-2237	76	9	case	case	NOUN
eurjchem-2237	76	10	of	of	ADP
eurjchem-2237	76	11	the	the	DET
eurjchem-2237	76	12	ir	ir	PROPN
eurjchem-2237	76	13	spectrum	spectrum	NOUN
eurjchem-2237	76	14	of	of	ADP
eurjchem-2237	76	15	both	both	DET
eurjchem-2237	76	16	conformers	conformer	NOUN
eurjchem-2237	76	17	because	because	SCONJ
eurjchem-2237	76	18	it	it	PRON
eurjchem-2237	76	19	was	be	AUX
eurjchem-2237	76	20	almost	almost	ADV
eurjchem-2237	76	21	the	the	DET
eurjchem-2237	76	22	same	same	ADJ
eurjchem-2237	76	23	for	for	ADP
eurjchem-2237	76	24	both	both	DET
eurjchem-2237	76	25	conformers	conformer	NOUN
eurjchem-2237	76	26	.	.	PUNCT
eurjchem-2237	77	1	hence	hence	ADV
eurjchem-2237	77	2	,	,	PUNCT
eurjchem-2237	77	3	both	both	DET
eurjchem-2237	77	4	conformers	conformer	NOUN
eurjchem-2237	77	5	were	be	AUX
eurjchem-2237	77	6	recognizable	recognizable	ADJ
eurjchem-2237	77	7	in	in	ADP
eurjchem-2237	77	8	the	the	DET
eurjchem-2237	77	9	raman	raman	NOUN
eurjchem-2237	77	10	spectrum	spectrum	NOUN
eurjchem-2237	77	11	but	but	CCONJ
eurjchem-2237	77	12	at	at	ADP
eurjchem-2237	77	13	very	very	ADV
eurjchem-2237	77	14	low	low	ADJ
eurjchem-2237	77	15	frequency	frequency	NOUN
eurjchem-2237	77	16	.	.	PUNCT
eurjchem-2237	78	1	3.3	3.3	NUM
eurjchem-2237	78	2	.	.	PUNCT
eurjchem-2237	79	1	depolarization	depolarization	NOUN
eurjchem-2237	79	2	spectra	spectra	PROPN
eurjchem-2237	79	3	depolarization	depolarization	NOUN
eurjchem-2237	79	4	spectra	spectra	NOUN
eurjchem-2237	79	5	(	(	PUNCT
eurjchem-2237	79	6	p	p	NOUN
eurjchem-2237	79	7	-	-	PUNCT
eurjchem-2237	79	8	depolarization	depolarization	NOUN
eurjchem-2237	79	9	spectrum	spectrum	NOUN
eurjchem-2237	79	10	and	and	CCONJ
eurjchem-2237	79	11	udepolarization	udepolarization	NOUN
eurjchem-2237	79	12	spectrum	spectrum	NOUN
eurjchem-2237	79	13	)	)	PUNCT
eurjchem-2237	79	14	of	of	ADP
eurjchem-2237	79	15	both	both	DET
eurjchem-2237	79	16	conformers	conformer	NOUN
eurjchem-2237	79	17	of	of	ADP
eurjchem-2237	79	18	p	p	NOUN
eurjchem-2237	79	19	-	-	PUNCT
eurjchem-2237	79	20	xylene	xylene	NOUN
eurjchem-2237	79	21	were	be	AUX
eurjchem-2237	79	22	very	very	ADV
eurjchem-2237	79	23	much	much	ADV
eurjchem-2237	79	24	different	different	ADJ
eurjchem-2237	79	25	(	(	PUNCT
eurjchem-2237	79	26	figure	figure	NOUN
eurjchem-2237	79	27	4	4	NUM
eurjchem-2237	79	28	)	)	PUNCT
eurjchem-2237	79	29	,	,	PUNCT
eurjchem-2237	79	30	and	and	CCONJ
eurjchem-2237	79	31	gave	give	VERB
eurjchem-2237	79	32	the	the	DET
eurjchem-2237	79	33	most	most	ADV
eurjchem-2237	79	34	significant	significant	ADJ
eurjchem-2237	79	35	information	information	NOUN
eurjchem-2237	79	36	about	about	ADP
eurjchem-2237	79	37	the	the	DET
eurjchem-2237	79	38	different	different	ADJ
eurjchem-2237	79	39	behavior	behavior	NOUN
eurjchem-2237	79	40	of	of	ADP
eurjchem-2237	79	41	both	both	DET
eurjchem-2237	79	42	conformers	conformer	NOUN
eurjchem-2237	79	43	.	.	PUNCT
eurjchem-2237	80	1	the	the	DET
eurjchem-2237	80	2	depolarization	depolarization	NOUN
eurjchem-2237	80	3	spectra	spectra	NOUN
eurjchem-2237	80	4	of	of	ADP
eurjchem-2237	80	5	the	the	DET
eurjchem-2237	80	6	eclipsed	eclipsed	ADJ
eurjchem-2237	80	7	form	form	NOUN
eurjchem-2237	80	8	were	be	AUX
eurjchem-2237	80	9	very	very	ADV
eurjchem-2237	80	10	much	much	ADV
eurjchem-2237	80	11	different	different	ADJ
eurjchem-2237	80	12	than	than	ADP
eurjchem-2237	80	13	those	those	PRON
eurjchem-2237	80	14	of	of	ADP
eurjchem-2237	80	15	staggered	staggered	ADJ
eurjchem-2237	80	16	form	form	NOUN
eurjchem-2237	80	17	,	,	PUNCT
eurjchem-2237	80	18	which	which	PRON
eurjchem-2237	80	19	can	can	AUX
eurjchem-2237	80	20	also	also	ADV
eurjchem-2237	80	21	be	be	AUX
eurjchem-2237	80	22	used	use	VERB
eurjchem-2237	80	23	to	to	PART
eurjchem-2237	80	24	distinguish	distinguish	VERB
eurjchem-2237	80	25	between	between	ADP
eurjchem-2237	80	26	eclipsed	eclipsed	ADJ
eurjchem-2237	80	27	and	and	CCONJ
eurjchem-2237	80	28	staggered	staggered	ADJ
eurjchem-2237	80	29	form	form	NOUN
eurjchem-2237	80	30	.	.	PUNCT
eurjchem-2237	81	1	hence	hence	ADV
eurjchem-2237	81	2	,	,	PUNCT
eurjchem-2237	81	3	the	the	DET
eurjchem-2237	81	4	obtained	obtain	VERB
eurjchem-2237	81	5	results	result	NOUN
eurjchem-2237	81	6	were	be	AUX
eurjchem-2237	81	7	in	in	ADP
eurjchem-2237	81	8	full	full	ADJ
eurjchem-2237	81	9	support	support	NOUN
eurjchem-2237	81	10	of	of	ADP
eurjchem-2237	81	11	the	the	DET
eurjchem-2237	81	12	literature	literature	NOUN
eurjchem-2237	81	13	data	datum	NOUN
eurjchem-2237	81	14	[	[	X
eurjchem-2237	81	15	1419	1419	NUM
eurjchem-2237	81	16	]	]	PUNCT
eurjchem-2237	81	17	according	accord	VERB
eurjchem-2237	81	18	to	to	ADP
eurjchem-2237	81	19	which	which	PRON
eurjchem-2237	81	20	each	each	DET
eurjchem-2237	81	21	conformer	conformer	NOUN
eurjchem-2237	81	22	has	have	AUX
eurjchem-2237	81	23	its	its	PRON
eurjchem-2237	81	24	unique	unique	ADJ
eurjchem-2237	81	25	depolarization	depolarization	NOUN
eurjchem-2237	81	26	spectra	spectra	NOUN
eurjchem-2237	81	27	.	.	PUNCT
eurjchem-2237	82	1	although	although	SCONJ
eurjchem-2237	82	2	i	i	PRON
eurjchem-2237	82	3	studied	study	VERB
eurjchem-2237	82	4	and	and	CCONJ
eurjchem-2237	82	5	noted	note	VERB
eurjchem-2237	82	6	many	many	ADJ
eurjchem-2237	82	7	important	important	ADJ
eurjchem-2237	82	8	points	point	NOUN
eurjchem-2237	82	9	differentiating	differentiate	VERB
eurjchem-2237	82	10	each	each	DET
eurjchem-2237	82	11	conformer	conformer	NOUN
eurjchem-2237	82	12	from	from	ADP
eurjchem-2237	82	13	another	another	DET
eurjchem-2237	82	14	one	one	NOUN
eurjchem-2237	82	15	,	,	PUNCT
eurjchem-2237	82	16	these	these	DET
eurjchem-2237	82	17	spectra	spectra	NOUN
eurjchem-2237	82	18	had	have	VERB
eurjchem-2237	82	19	great	great	ADJ
eurjchem-2237	82	20	importance	importance	NOUN
eurjchem-2237	82	21	for	for	ADP
eurjchem-2237	82	22	the	the	DET
eurjchem-2237	82	23	current	current	ADJ
eurjchem-2237	82	24	study	study	NOUN
eurjchem-2237	82	25	.	.	PUNCT
eurjchem-2237	83	1	the	the	DET
eurjchem-2237	83	2	major	major	ADJ
eurjchem-2237	83	3	difference	difference	NOUN
eurjchem-2237	83	4	between	between	ADP
eurjchem-2237	83	5	the	the	DET
eurjchem-2237	83	6	spectra	spectra	NOUN
eurjchem-2237	83	7	of	of	ADP
eurjchem-2237	83	8	both	both	DET
eurjchem-2237	83	9	conformers	conformer	NOUN
eurjchem-2237	83	10	was	be	AUX
eurjchem-2237	83	11	found	find	VERB
eurjchem-2237	83	12	below	below	ADP
eurjchem-2237	83	13	the	the	DET
eurjchem-2237	83	14	region	region	NOUN
eurjchem-2237	83	15	of	of	ADP
eurjchem-2237	83	16	1500	1500	NUM
eurjchem-2237	83	17	cm-1	cm-1	NOUN
eurjchem-2237	83	18	.	.	PUNCT
eurjchem-2237	84	1	above	above	ADP
eurjchem-2237	84	2	this	this	DET
eurjchem-2237	84	3	region	region	NOUN
eurjchem-2237	84	4	,	,	PUNCT
eurjchem-2237	84	5	the	the	DET
eurjchem-2237	84	6	spectra	spectra	NOUN
eurjchem-2237	84	7	of	of	ADP
eurjchem-2237	84	8	both	both	DET
eurjchem-2237	84	9	conformers	conformer	NOUN
eurjchem-2237	84	10	were	be	AUX
eurjchem-2237	84	11	approximately	approximately	ADV
eurjchem-2237	84	12	the	the	DET
eurjchem-2237	84	13	same	same	ADJ
eurjchem-2237	84	14	.	.	PUNCT
eurjchem-2237	85	1	3.4	3.4	NUM
eurjchem-2237	85	2	.	.	PUNCT
eurjchem-2237	85	3	optimization	optimization	NOUN
eurjchem-2237	85	4	energy	energy	NOUN
eurjchem-2237	85	5	after	after	ADP
eurjchem-2237	85	6	the	the	DET
eurjchem-2237	85	7	calculation	calculation	NOUN
eurjchem-2237	85	8	for	for	ADP
eurjchem-2237	85	9	optimization	optimization	NOUN
eurjchem-2237	85	10	energies	energy	NOUN
eurjchem-2237	85	11	of	of	ADP
eurjchem-2237	85	12	both	both	DET
eurjchem-2237	85	13	conformers	conformer	NOUN
eurjchem-2237	85	14	,	,	PUNCT
eurjchem-2237	85	15	many	many	ADJ
eurjchem-2237	85	16	differences	difference	NOUN
eurjchem-2237	85	17	between	between	ADP
eurjchem-2237	85	18	eclipsed	eclipsed	ADJ
eurjchem-2237	85	19	and	and	CCONJ
eurjchem-2237	85	20	staggered	staggered	ADJ
eurjchem-2237	85	21	forms	form	NOUN
eurjchem-2237	85	22	of	of	ADP
eurjchem-2237	85	23	p	p	NOUN
eurjchem-2237	85	24	-	-	PUNCT
eurjchem-2237	85	25	xylene	xylene	NOUN
eurjchem-2237	85	26	were	be	AUX
eurjchem-2237	85	27	also	also	ADV
eurjchem-2237	85	28	observed	observe	VERB
eurjchem-2237	85	29	,	,	PUNCT
eurjchem-2237	85	30	which	which	PRON
eurjchem-2237	85	31	were	be	AUX
eurjchem-2237	85	32	based	base	VERB
eurjchem-2237	85	33	on	on	ADP
eurjchem-2237	85	34	some	some	DET
eurjchem-2237	85	35	important	important	ADJ
eurjchem-2237	85	36	parameters	parameter	NOUN
eurjchem-2237	85	37	mentioned	mention	VERB
eurjchem-2237	85	38	in	in	ADP
eurjchem-2237	85	39	table	table	NOUN
eurjchem-2237	85	40	1	1	NUM
eurjchem-2237	85	41	.	.	SYM
eurjchem-2237	85	42	3.5	3.5	NUM
eurjchem-2237	85	43	.	.	PUNCT
eurjchem-2237	86	1	charge	charge	NOUN
eurjchem-2237	86	2	distribution	distribution	NOUN
eurjchem-2237	86	3	like	like	ADP
eurjchem-2237	86	4	other	other	ADJ
eurjchem-2237	86	5	parameters	parameter	NOUN
eurjchem-2237	86	6	,	,	PUNCT
eurjchem-2237	86	7	a	a	DET
eurjchem-2237	86	8	variation	variation	NOUN
eurjchem-2237	86	9	of	of	ADP
eurjchem-2237	86	10	both	both	DET
eurjchem-2237	86	11	charges	charge	NOUN
eurjchem-2237	86	12	(	(	PUNCT
eurjchem-2237	86	13	mulliken	mulliken	NOUN
eurjchem-2237	86	14	and	and	CCONJ
eurjchem-2237	86	15	apt	apt	ADJ
eurjchem-2237	86	16	)	)	PUNCT
eurjchem-2237	86	17	on	on	ADP
eurjchem-2237	86	18	every	every	DET
eurjchem-2237	86	19	atom	atom	NOUN
eurjchem-2237	86	20	in	in	ADP
eurjchem-2237	86	21	both	both	DET
eurjchem-2237	86	22	conformers	conformer	NOUN
eurjchem-2237	86	23	was	be	AUX
eurjchem-2237	86	24	also	also	ADV
eurjchem-2237	86	25	observed	observe	VERB
eurjchem-2237	86	26	(	(	PUNCT
eurjchem-2237	86	27	figure	figure	NOUN
eurjchem-2237	86	28	5	5	NUM
eurjchem-2237	86	29	)	)	PUNCT
eurjchem-2237	86	30	.	.	PUNCT
eurjchem-2237	87	1	of	of	ADP
eurjchem-2237	87	2	course	course	NOUN
eurjchem-2237	87	3	,	,	PUNCT
eurjchem-2237	87	4	this	this	DET
eurjchem-2237	87	5	variation	variation	NOUN
eurjchem-2237	87	6	of	of	ADP
eurjchem-2237	87	7	charges	charge	NOUN
eurjchem-2237	87	8	can	can	AUX
eurjchem-2237	87	9	also	also	ADV
eurjchem-2237	87	10	be	be	AUX
eurjchem-2237	87	11	used	use	VERB
eurjchem-2237	87	12	to	to	PART
eurjchem-2237	87	13	distinguish	distinguish	VERB
eurjchem-2237	87	14	between	between	ADP
eurjchem-2237	87	15	the	the	DET
eurjchem-2237	87	16	eclipsed	eclipsed	ADJ
eurjchem-2237	87	17	and	and	CCONJ
eurjchem-2237	87	18	staggered	staggered	ADJ
eurjchem-2237	87	19	form	form	NOUN
eurjchem-2237	87	20	of	of	ADP
eurjchem-2237	87	21	p	p	NOUN
eurjchem-2237	87	22	-	-	PUNCT
eurjchem-2237	87	23	xylene	xylene	NOUN
eurjchem-2237	87	24	.	.	PUNCT
eurjchem-2237	88	1	a	a	DET
eurjchem-2237	88	2	small	small	ADJ
eurjchem-2237	88	3	change	change	NOUN
eurjchem-2237	88	4	in	in	ADP
eurjchem-2237	88	5	charge	charge	NOUN
eurjchem-2237	88	6	was	be	AUX
eurjchem-2237	88	7	found	find	VERB
eurjchem-2237	88	8	on	on	ADP
eurjchem-2237	88	9	that	that	DET
eurjchem-2237	88	10	carbon	carbon	NOUN
eurjchem-2237	88	11	whose	whose	DET
eurjchem-2237	88	12	rotation	rotation	NOUN
eurjchem-2237	88	13	gives	give	VERB
eurjchem-2237	88	14	rise	rise	NOUN
eurjchem-2237	88	15	to	to	ADP
eurjchem-2237	88	16	another	another	DET
eurjchem-2237	88	17	conformer	conformer	NOUN
eurjchem-2237	88	18	of	of	ADP
eurjchem-2237	88	19	p	p	NOUN
eurjchem-2237	88	20	-	-	PUNCT
eurjchem-2237	88	21	xylene	xylene	NOUN
eurjchem-2237	88	22	.	.	PUNCT
eurjchem-2237	89	1	mohammad	mohammad	PROPN
eurjchem-2237	89	2	suhail	suhail	PROPN
eurjchem-2237	89	3	/	/	SYM
eurjchem-2237	89	4	european	european	PROPN
eurjchem-2237	89	5	journal	journal	PROPN
eurjchem-2237	89	6	of	of	ADP
eurjchem-2237	89	7	chemistry	chemistry	NOUN
eurjchem-2237	89	8	13	13	NUM
eurjchem-2237	89	9	(	(	PUNCT
eurjchem-2237	89	10	2	2	NUM
eurjchem-2237	89	11	)	)	PUNCT
eurjchem-2237	89	12	(	(	PUNCT
eurjchem-2237	89	13	2022	2022	NUM
eurjchem-2237	89	14	)	)	PUNCT
eurjchem-2237	89	15	224	224	NUM
eurjchem-2237	89	16	-	-	SYM
eurjchem-2237	89	17	229	229	NUM
eurjchem-2237	89	18	227	227	NUM
eurjchem-2237	89	19	2022	2022	NUM
eurjchem-2237	89	20	–	–	PUNCT
eurjchem-2237	89	21	european	european	ADJ
eurjchem-2237	89	22	journal	journal	NOUN
eurjchem-2237	89	23	of	of	ADP
eurjchem-2237	89	24	chemistry	chemistry	NOUN
eurjchem-2237	89	25	–	–	PUNCT
eurjchem-2237	89	26	cc	cc	NOUN
eurjchem-2237	89	27	by	by	ADP
eurjchem-2237	89	28	nc	nc	PROPN
eurjchem-2237	89	29	–	–	PUNCT
eurjchem-2237	89	30	doi	doi	PROPN
eurjchem-2237	89	31	:	:	PUNCT
eurjchem-2237	89	32	10.5155	10.5155	NUM
eurjchem-2237	89	33	/	/	SYM
eurjchem-2237	89	34	eurjchem.13.2.224	eurjchem.13.2.224	NUM
eurjchem-2237	89	35	-	-	SYM
eurjchem-2237	89	36	229.2237	229.2237	NUM
eurjchem-2237	89	37	(	(	PUNCT
eurjchem-2237	89	38	a	a	NOUN
eurjchem-2237	89	39	)	)	PUNCT
eurjchem-2237	89	40	(	(	PUNCT
eurjchem-2237	89	41	b	b	X
eurjchem-2237	89	42	)	)	PUNCT
eurjchem-2237	89	43	figure	figure	NOUN
eurjchem-2237	89	44	4	4	NUM
eurjchem-2237	89	45	.	.	PUNCT
eurjchem-2237	89	46	depolarization	depolarization	NOUN
eurjchem-2237	89	47	spectra	spectra	NOUN
eurjchem-2237	89	48	of	of	ADP
eurjchem-2237	89	49	(	(	PUNCT
eurjchem-2237	89	50	a	a	PRON
eurjchem-2237	89	51	)	)	PUNCT
eurjchem-2237	89	52	eclipsed	eclipsed	ADJ
eurjchem-2237	89	53	and	and	CCONJ
eurjchem-2237	89	54	(	(	PUNCT
eurjchem-2237	89	55	b	b	NOUN
eurjchem-2237	89	56	)	)	PUNCT
eurjchem-2237	89	57	staggered	staggered	ADJ
eurjchem-2237	89	58	form	form	NOUN
eurjchem-2237	89	59	of	of	ADP
eurjchem-2237	89	60	p	p	NOUN
eurjchem-2237	89	61	-	-	PUNCT
eurjchem-2237	89	62	xylene	xylene	NOUN
eurjchem-2237	89	63	.	.	PUNCT
eurjchem-2237	90	1	(	(	PUNCT
eurjchem-2237	90	2	a	a	X
eurjchem-2237	90	3	)	)	PUNCT
eurjchem-2237	90	4	(	(	PUNCT
eurjchem-2237	90	5	b	b	X
eurjchem-2237	90	6	)	)	PUNCT
eurjchem-2237	90	7	figure	figure	NOUN
eurjchem-2237	90	8	5	5	NUM
eurjchem-2237	90	9	.	.	PUNCT
eurjchem-2237	90	10	mulliken	mulliken	ADJ
eurjchem-2237	90	11	atomic	atomic	ADJ
eurjchem-2237	90	12	charges	charge	NOUN
eurjchem-2237	90	13	in	in	ADP
eurjchem-2237	90	14	(	(	PUNCT
eurjchem-2237	90	15	a	a	PRON
eurjchem-2237	90	16	)	)	PUNCT
eurjchem-2237	90	17	eclipsed	eclipsed	ADJ
eurjchem-2237	90	18	form	form	NOUN
eurjchem-2237	90	19	and	and	CCONJ
eurjchem-2237	90	20	(	(	PUNCT
eurjchem-2237	90	21	b	b	NOUN
eurjchem-2237	90	22	)	)	PUNCT
eurjchem-2237	90	23	staggered	staggered	ADJ
eurjchem-2237	90	24	form	form	NOUN
eurjchem-2237	90	25	of	of	ADP
eurjchem-2237	90	26	p	p	NOUN
eurjchem-2237	90	27	-	-	PUNCT
eurjchem-2237	90	28	xylene	xylene	NOUN
eurjchem-2237	90	29	in	in	ADP
eurjchem-2237	90	30	coulombs	coulombs	PROPN
eurjchem-2237	90	31	.	.	PUNCT
eurjchem-2237	91	1	3.6	3.6	NUM
eurjchem-2237	91	2	.	.	PUNCT
eurjchem-2237	92	1	homo	homo	NOUN
eurjchem-2237	92	2	-	-	PUNCT
eurjchem-2237	92	3	lumo	lumo	NOUN
eurjchem-2237	92	4	analysis	analysis	NOUN
eurjchem-2237	92	5	a	a	DET
eurjchem-2237	92	6	difference	difference	NOUN
eurjchem-2237	92	7	in	in	ADP
eurjchem-2237	92	8	energy	energy	NOUN
eurjchem-2237	92	9	of	of	ADP
eurjchem-2237	92	10	homos	homos	PROPN
eurjchem-2237	92	11	of	of	ADP
eurjchem-2237	92	12	both	both	DET
eurjchem-2237	92	13	conformers	conformer	NOUN
eurjchem-2237	92	14	was	be	AUX
eurjchem-2237	92	15	also	also	ADV
eurjchem-2237	92	16	observed	observe	VERB
eurjchem-2237	92	17	as	as	ADP
eurjchem-2237	92	18	a	a	DET
eurjchem-2237	92	19	distinguishable	distinguishable	ADJ
eurjchem-2237	92	20	point	point	NOUN
eurjchem-2237	92	21	between	between	ADP
eurjchem-2237	92	22	the	the	DET
eurjchem-2237	92	23	two	two	NUM
eurjchem-2237	92	24	conformers	conformer	NOUN
eurjchem-2237	92	25	.	.	PUNCT
eurjchem-2237	93	1	in	in	ADP
eurjchem-2237	93	2	both	both	DET
eurjchem-2237	93	3	conformers	conformer	NOUN
eurjchem-2237	93	4	,	,	PUNCT
eurjchem-2237	93	5	the	the	DET
eurjchem-2237	93	6	energy	energy	NOUN
eurjchem-2237	93	7	difference	difference	NOUN
eurjchem-2237	93	8	between	between	ADP
eurjchem-2237	93	9	homo	homo	NOUN
eurjchem-2237	93	10	and	and	CCONJ
eurjchem-2237	93	11	lumo	lumo	NOUN
eurjchem-2237	93	12	of	of	ADP
eurjchem-2237	93	13	the	the	DET
eurjchem-2237	93	14	staggered	staggered	ADJ
eurjchem-2237	93	15	form	form	NOUN
eurjchem-2237	93	16	was	be	AUX
eurjchem-2237	93	17	greater	great	ADJ
eurjchem-2237	93	18	than	than	ADP
eurjchem-2237	93	19	that	that	PRON
eurjchem-2237	93	20	of	of	ADP
eurjchem-2237	93	21	the	the	DET
eurjchem-2237	93	22	eclipsed	eclipsed	ADJ
eurjchem-2237	93	23	form	form	NOUN
eurjchem-2237	93	24	(	(	PUNCT
eurjchem-2237	93	25	figure	figure	NOUN
eurjchem-2237	93	26	6	6	NUM
eurjchem-2237	93	27	)	)	PUNCT
eurjchem-2237	93	28	.	.	PUNCT
eurjchem-2237	94	1	hence	hence	ADV
eurjchem-2237	94	2	,	,	PUNCT
eurjchem-2237	94	3	the	the	DET
eurjchem-2237	94	4	eclipsed	eclipsed	ADJ
eurjchem-2237	94	5	form	form	NOUN
eurjchem-2237	94	6	should	should	AUX
eurjchem-2237	94	7	be	be	AUX
eurjchem-2237	94	8	more	more	ADV
eurjchem-2237	94	9	reactive	reactive	ADJ
eurjchem-2237	94	10	than	than	ADP
eurjchem-2237	94	11	the	the	DET
eurjchem-2237	94	12	staggered	staggered	ADJ
eurjchem-2237	94	13	form	form	NOUN
eurjchem-2237	94	14	because	because	SCONJ
eurjchem-2237	94	15	it	it	PRON
eurjchem-2237	94	16	is	be	AUX
eurjchem-2237	94	17	very	very	ADV
eurjchem-2237	94	18	easy	easy	ADJ
eurjchem-2237	94	19	for	for	SCONJ
eurjchem-2237	94	20	the	the	DET
eurjchem-2237	94	21	electron	electron	NOUN
eurjchem-2237	94	22	to	to	PART
eurjchem-2237	94	23	enter	enter	VERB
eurjchem-2237	94	24	into	into	ADP
eurjchem-2237	94	25	lumo	lumo	NOUN
eurjchem-2237	94	26	from	from	ADP
eurjchem-2237	94	27	homo	homo	NOUN
eurjchem-2237	94	28	in	in	ADP
eurjchem-2237	94	29	the	the	DET
eurjchem-2237	94	30	case	case	NOUN
eurjchem-2237	94	31	of	of	ADP
eurjchem-2237	94	32	eclipsed	eclipsed	ADJ
eurjchem-2237	94	33	form	form	NOUN
eurjchem-2237	94	34	.	.	PUNCT
eurjchem-2237	95	1	therefore	therefore	ADV
eurjchem-2237	95	2	,	,	PUNCT
eurjchem-2237	95	3	we	we	PRON
eurjchem-2237	95	4	can	can	AUX
eurjchem-2237	95	5	say	say	VERB
eurjchem-2237	95	6	that	that	SCONJ
eurjchem-2237	95	7	a	a	DET
eurjchem-2237	95	8	staggered	staggered	ADJ
eurjchem-2237	95	9	form	form	NOUN
eurjchem-2237	95	10	is	be	AUX
eurjchem-2237	95	11	more	more	ADV
eurjchem-2237	95	12	stable	stable	ADJ
eurjchem-2237	95	13	than	than	SCONJ
eurjchem-2237	95	14	eclipsed	eclipse	VERB
eurjchem-2237	95	15	one	one	NUM
eurjchem-2237	95	16	.	.	PUNCT
eurjchem-2237	96	1	3.7	3.7	NUM
eurjchem-2237	96	2	.	.	PUNCT
eurjchem-2237	97	1	other	other	ADJ
eurjchem-2237	97	2	parameters	parameter	NOUN
eurjchem-2237	97	3	besides	besides	SCONJ
eurjchem-2237	97	4	the	the	DET
eurjchem-2237	97	5	conformational	conformational	ADJ
eurjchem-2237	97	6	analysis	analysis	NOUN
eurjchem-2237	97	7	-	-	PUNCT
eurjchem-2237	97	8	based	base	VERB
eurjchem-2237	97	9	computational	computational	ADJ
eurjchem-2237	97	10	data	datum	NOUN
eurjchem-2237	97	11	described	describe	VERB
eurjchem-2237	97	12	above	above	ADV
eurjchem-2237	97	13	,	,	PUNCT
eurjchem-2237	97	14	some	some	DET
eurjchem-2237	97	15	other	other	ADJ
eurjchem-2237	97	16	differences	difference	NOUN
eurjchem-2237	97	17	were	be	AUX
eurjchem-2237	97	18	also	also	ADV
eurjchem-2237	97	19	found	find	VERB
eurjchem-2237	97	20	.	.	PUNCT
eurjchem-2237	98	1	these	these	DET
eurjchem-2237	98	2	differences	difference	NOUN
eurjchem-2237	98	3	were	be	AUX
eurjchem-2237	98	4	based	base	VERB
eurjchem-2237	98	5	on	on	ADP
eurjchem-2237	98	6	some	some	DET
eurjchem-2237	98	7	other	other	ADJ
eurjchem-2237	98	8	parameters	parameter	NOUN
eurjchem-2237	98	9	showing	show	VERB
eurjchem-2237	98	10	dissimilarities	dissimilarity	NOUN
eurjchem-2237	98	11	in	in	ADP
eurjchem-2237	98	12	both	both	DET
eurjchem-2237	98	13	conformers	conformer	NOUN
eurjchem-2237	98	14	(	(	PUNCT
eurjchem-2237	98	15	table	table	NOUN
eurjchem-2237	98	16	2	2	NUM
eurjchem-2237	98	17	)	)	PUNCT
eurjchem-2237	98	18	.	.	PUNCT
eurjchem-2237	99	1	228	228	NUM
eurjchem-2237	99	2	mohammad	mohammad	PROPN
eurjchem-2237	99	3	suhail	suhail	PROPN
eurjchem-2237	99	4	/	/	SYM
eurjchem-2237	99	5	european	european	PROPN
eurjchem-2237	99	6	journal	journal	PROPN
eurjchem-2237	99	7	of	of	ADP
eurjchem-2237	99	8	chemistry	chemistry	NOUN
eurjchem-2237	99	9	13	13	NUM
eurjchem-2237	99	10	(	(	PUNCT
eurjchem-2237	99	11	2	2	NUM
eurjchem-2237	99	12	)	)	PUNCT
eurjchem-2237	99	13	(	(	PUNCT
eurjchem-2237	99	14	2022	2022	NUM
eurjchem-2237	99	15	)	)	PUNCT
eurjchem-2237	99	16	224	224	NUM
eurjchem-2237	99	17	-	-	SYM
eurjchem-2237	99	18	229	229	NUM
eurjchem-2237	99	19	2022	2022	NUM
eurjchem-2237	99	20	–	–	PUNCT
eurjchem-2237	99	21	european	european	ADJ
eurjchem-2237	99	22	journal	journal	NOUN
eurjchem-2237	99	23	of	of	ADP
eurjchem-2237	99	24	chemistry	chemistry	NOUN
eurjchem-2237	99	25	–	–	PUNCT
eurjchem-2237	99	26	cc	cc	NOUN
eurjchem-2237	99	27	by	by	ADP
eurjchem-2237	99	28	nc	nc	PROPN
eurjchem-2237	99	29	–	–	PUNCT
eurjchem-2237	99	30	doi	doi	PROPN
eurjchem-2237	99	31	:	:	PUNCT
eurjchem-2237	99	32	10.5155	10.5155	NUM
eurjchem-2237	99	33	/	/	SYM
eurjchem-2237	99	34	eurjchem.13.2.224	eurjchem.13.2.224	NUM
eurjchem-2237	99	35	-	-	SYM
eurjchem-2237	99	36	229.2237	229.2237	NUM
eurjchem-2237	99	37	elumo	elumo	ADJ
eurjchem-2237	99	38	=	=	NOUN
eurjchem-2237	99	39	0.01463	0.01463	NUM
eurjchem-2237	99	40	ev	ev	NOUN
eurjchem-2237	99	41	=	=	ADJ
eurjchem-2237	99	42	elumo	elumo	ADJ
eurjchem-2237	99	43	=	=	PUNCT
eurjchem-2237	99	44	0.01463	0.01463	NUM
eurjchem-2237	99	45	ev	ev	INTJ
eurjchem-2237	99	46	ehomo	ehomo	NOUN
eurjchem-2237	99	47	=	=	SYM
eurjchem-2237	99	48	0.23685	0.23685	NUM
eurjchem-2237	99	49	ev	ev	X
eurjchem-2237	99	50	⇋	⇋	PUNCT
eurjchem-2237	99	51	ehomo	ehomo	PROPN
eurjchem-2237	99	52	=	=	SYM
eurjchem-2237	100	1	0.23682	0.23682	NUM
eurjchem-2237	100	2	ev	ev	X
eurjchem-2237	100	3	figure	figure	NOUN
eurjchem-2237	100	4	6	6	NUM
eurjchem-2237	100	5	.	.	PUNCT
eurjchem-2237	101	1	a	a	DET
eurjchem-2237	101	2	homo	homo	NOUN
eurjchem-2237	101	3	-	-	PUNCT
eurjchem-2237	101	4	lumo	lumo	NOUN
eurjchem-2237	101	5	difference	difference	NOUN
eurjchem-2237	101	6	in	in	ADP
eurjchem-2237	101	7	the	the	DET
eurjchem-2237	101	8	conformers	conformer	NOUN
eurjchem-2237	101	9	of	of	ADP
eurjchem-2237	101	10	p	p	NOUN
eurjchem-2237	101	11	-	-	PUNCT
eurjchem-2237	101	12	xylene	xylene	NOUN
eurjchem-2237	101	13	.	.	PUNCT
eurjchem-2237	102	1	4	4	X
eurjchem-2237	102	2	.	.	X
eurjchem-2237	102	3	conclusions	conclusion	NOUN
eurjchem-2237	102	4	based	base	VERB
eurjchem-2237	102	5	on	on	ADP
eurjchem-2237	102	6	results	result	NOUN
eurjchem-2237	102	7	and	and	CCONJ
eurjchem-2237	102	8	discussion	discussion	NOUN
eurjchem-2237	102	9	,	,	PUNCT
eurjchem-2237	102	10	it	it	PRON
eurjchem-2237	102	11	can	can	AUX
eurjchem-2237	102	12	be	be	AUX
eurjchem-2237	102	13	concluded	conclude	VERB
eurjchem-2237	102	14	that	that	SCONJ
eurjchem-2237	102	15	the	the	DET
eurjchem-2237	102	16	observed	observed	ADJ
eurjchem-2237	102	17	theoretical	theoretical	ADJ
eurjchem-2237	102	18	data	datum	NOUN
eurjchem-2237	102	19	can	can	AUX
eurjchem-2237	102	20	be	be	AUX
eurjchem-2237	102	21	used	use	VERB
eurjchem-2237	102	22	to	to	PART
eurjchem-2237	102	23	distinguish	distinguish	VERB
eurjchem-2237	102	24	between	between	ADP
eurjchem-2237	102	25	eclipsed	eclipsed	ADJ
eurjchem-2237	102	26	and	and	CCONJ
eurjchem-2237	102	27	staggered	staggered	ADJ
eurjchem-2237	102	28	forms	form	NOUN
eurjchem-2237	102	29	of	of	ADP
eurjchem-2237	102	30	p	p	NOUN
eurjchem-2237	102	31	-	-	PUNCT
eurjchem-2237	102	32	xylene	xylene	NOUN
eurjchem-2237	102	33	.	.	PUNCT
eurjchem-2237	103	1	of	of	ADP
eurjchem-2237	103	2	course	course	NOUN
eurjchem-2237	103	3	,	,	PUNCT
eurjchem-2237	103	4	the	the	DET
eurjchem-2237	103	5	data	datum	NOUN
eurjchem-2237	103	6	of	of	ADP
eurjchem-2237	103	7	both	both	DET
eurjchem-2237	103	8	conformers	conformer	NOUN
eurjchem-2237	103	9	was	be	AUX
eurjchem-2237	103	10	different	different	ADJ
eurjchem-2237	103	11	but	but	CCONJ
eurjchem-2237	103	12	the	the	DET
eurjchem-2237	103	13	significant	significant	ADJ
eurjchem-2237	103	14	and	and	CCONJ
eurjchem-2237	103	15	distinguishable	distinguishable	ADJ
eurjchem-2237	103	16	results	result	NOUN
eurjchem-2237	103	17	were	be	AUX
eurjchem-2237	103	18	observed	observe	VERB
eurjchem-2237	103	19	when	when	SCONJ
eurjchem-2237	103	20	the	the	DET
eurjchem-2237	103	21	depolarization	depolarization	NOUN
eurjchem-2237	103	22	spectra	spectra	NOUN
eurjchem-2237	103	23	of	of	ADP
eurjchem-2237	103	24	both	both	DET
eurjchem-2237	103	25	conformers	conformer	NOUN
eurjchem-2237	103	26	were	be	AUX
eurjchem-2237	103	27	observed	observe	VERB
eurjchem-2237	103	28	.	.	PUNCT
eurjchem-2237	104	1	these	these	DET
eurjchem-2237	104	2	distinguishable	distinguishable	ADJ
eurjchem-2237	104	3	results	result	NOUN
eurjchem-2237	104	4	were	be	AUX
eurjchem-2237	104	5	in	in	ADP
eurjchem-2237	104	6	full	full	ADJ
eurjchem-2237	104	7	agreement	agreement	NOUN
eurjchem-2237	104	8	with	with	ADP
eurjchem-2237	104	9	the	the	DET
eurjchem-2237	104	10	literature	literature	NOUN
eurjchem-2237	104	11	data	datum	NOUN
eurjchem-2237	104	12	.	.	PUNCT
eurjchem-2237	105	1	hence	hence	ADV
eurjchem-2237	105	2	,	,	PUNCT
eurjchem-2237	105	3	the	the	DET
eurjchem-2237	105	4	offered	offer	VERB
eurjchem-2237	105	5	study	study	NOUN
eurjchem-2237	105	6	may	may	AUX
eurjchem-2237	105	7	be	be	AUX
eurjchem-2237	105	8	suitable	suitable	ADJ
eurjchem-2237	105	9	for	for	ADP
eurjchem-2237	105	10	the	the	DET
eurjchem-2237	105	11	scientific	scientific	ADJ
eurjchem-2237	105	12	community	community	NOUN
eurjchem-2237	105	13	.	.	PUNCT
eurjchem-2237	106	1	disclosure	disclosure	NOUN
eurjchem-2237	106	2	statement	statement	NOUN
eurjchem-2237	106	3	conflict	conflict	NOUN
eurjchem-2237	106	4	of	of	ADP
eurjchem-2237	106	5	interest	interest	NOUN
eurjchem-2237	106	6	:	:	PUNCT
eurjchem-2237	106	7	the	the	DET
eurjchem-2237	106	8	author	author	NOUN
eurjchem-2237	106	9	declares	declare	VERB
eurjchem-2237	106	10	that	that	SCONJ
eurjchem-2237	106	11	he	he	PRON
eurjchem-2237	106	12	has	have	VERB
eurjchem-2237	106	13	no	no	DET
eurjchem-2237	106	14	conflict	conflict	NOUN
eurjchem-2237	106	15	of	of	ADP
eurjchem-2237	106	16	interest	interest	NOUN
eurjchem-2237	106	17	.	.	PUNCT
eurjchem-2237	107	1	ethical	ethical	ADJ
eurjchem-2237	107	2	approval	approval	NOUN
eurjchem-2237	107	3	:	:	PUNCT
eurjchem-2237	108	1	all	all	DET
eurjchem-2237	108	2	ethical	ethical	ADJ
eurjchem-2237	108	3	guidelines	guideline	NOUN
eurjchem-2237	108	4	have	have	AUX
eurjchem-2237	108	5	been	be	AUX
eurjchem-2237	108	6	adhered	adhere	VERB
eurjchem-2237	108	7	.	.	PUNCT
eurjchem-2237	109	1	sample	sample	NOUN
eurjchem-2237	109	2	availability	availability	NOUN
eurjchem-2237	109	3	:	:	PUNCT
eurjchem-2237	109	4	samples	sample	NOUN
eurjchem-2237	109	5	of	of	ADP
eurjchem-2237	109	6	the	the	DET
eurjchem-2237	109	7	compounds	compound	NOUN
eurjchem-2237	109	8	are	be	AUX
eurjchem-2237	109	9	available	available	ADJ
eurjchem-2237	109	10	from	from	ADP
eurjchem-2237	109	11	the	the	DET
eurjchem-2237	109	12	author	author	NOUN
eurjchem-2237	109	13	.	.	PUNCT
eurjchem-2237	110	1	credit	credit	NOUN
eurjchem-2237	110	2	authorship	authorship	NOUN
eurjchem-2237	110	3	contribution	contribution	NOUN
eurjchem-2237	110	4	statement	statement	NOUN
eurjchem-2237	110	5	conceptualization	conceptualization	NOUN
eurjchem-2237	110	6	:	:	PUNCT
eurjchem-2237	110	7	mohammad	mohammad	PROPN
eurjchem-2237	110	8	suhail	suhail	PROPN
eurjchem-2237	110	9	;	;	PUNCT
eurjchem-2237	110	10	methodology	methodology	NOUN
eurjchem-2237	110	11	:	:	PUNCT
eurjchem-2237	110	12	mohammad	mohammad	PROPN
eurjchem-2237	110	13	suhail	suhail	PROPN
eurjchem-2237	110	14	;	;	PUNCT
eurjchem-2237	110	15	software	software	NOUN
eurjchem-2237	110	16	:	:	PUNCT
eurjchem-2237	110	17	mohammad	mohammad	PROPN
eurjchem-2237	110	18	suhail	suhail	PROPN
eurjchem-2237	110	19	;	;	PUNCT
eurjchem-2237	110	20	validation	validation	NOUN
eurjchem-2237	110	21	:	:	PUNCT
eurjchem-2237	110	22	mohammad	mohammad	PROPN
eurjchem-2237	110	23	suhail	suhail	PROPN
eurjchem-2237	110	24	;	;	PUNCT
eurjchem-2237	110	25	formal	formal	ADJ
eurjchem-2237	110	26	analysis	analysis	NOUN
eurjchem-2237	110	27	:	:	PUNCT
eurjchem-2237	110	28	mohammad	mohammad	PROPN
eurjchem-2237	110	29	suhail	suhail	PROPN
eurjchem-2237	110	30	;	;	PUNCT
eurjchem-2237	110	31	investigation	investigation	NOUN
eurjchem-2237	110	32	:	:	PUNCT
eurjchem-2237	110	33	mohammad	mohammad	PROPN
eurjchem-2237	110	34	suhail	suhail	PROPN
eurjchem-2237	110	35	;	;	PUNCT
eurjchem-2237	110	36	resources	resource	NOUN
eurjchem-2237	110	37	:	:	PUNCT
eurjchem-2237	110	38	mohammad	mohammad	PROPN
eurjchem-2237	110	39	suhail	suhail	PROPN
eurjchem-2237	110	40	;	;	PUNCT
eurjchem-2237	110	41	data	datum	NOUN
eurjchem-2237	110	42	curation	curation	NOUN
eurjchem-2237	110	43	:	:	PUNCT
eurjchem-2237	110	44	mohammad	mohammad	PROPN
eurjchem-2237	110	45	suhail	suhail	PROPN
eurjchem-2237	110	46	;	;	PUNCT
eurjchem-2237	110	47	writing	write	VERB
eurjchem-2237	110	48	–	–	PUNCT
eurjchem-2237	110	49	original	original	ADJ
eurjchem-2237	110	50	draft	draft	NOUN
eurjchem-2237	110	51	:	:	PUNCT
eurjchem-2237	110	52	mohammad	mohammad	PROPN
eurjchem-2237	110	53	suhail	suhail	PROPN
eurjchem-2237	110	54	;	;	PUNCT
eurjchem-2237	110	55	writing	write	VERB
eurjchem-2237	110	56	review	review	NOUN
eurjchem-2237	110	57	and	and	CCONJ
eurjchem-2237	110	58	editing	editing	NOUN
eurjchem-2237	110	59	:	:	PUNCT
eurjchem-2237	110	60	mohammad	mohammad	PROPN
eurjchem-2237	110	61	suhail	suhail	PROPN
eurjchem-2237	110	62	;	;	PUNCT
eurjchem-2237	110	63	visualization	visualization	NOUN
eurjchem-2237	110	64	:	:	PUNCT
eurjchem-2237	110	65	mohammad	mohammad	PROPN
eurjchem-2237	110	66	suhail	suhail	PROPN
eurjchem-2237	110	67	;	;	PUNCT
eurjchem-2237	110	68	funding	funding	NOUN
eurjchem-2237	110	69	acquisition	acquisition	NOUN
eurjchem-2237	110	70	:	:	PUNCT
eurjchem-2237	110	71	mohammad	mohammad	PROPN
eurjchem-2237	110	72	suhail	suhail	PROPN
eurjchem-2237	110	73	;	;	PUNCT
eurjchem-2237	110	74	supervision	supervision	NOUN
eurjchem-2237	110	75	:	:	PUNCT
eurjchem-2237	110	76	mohammad	mohammad	PROPN
eurjchem-2237	110	77	suhail	suhail	PROPN
eurjchem-2237	110	78	;	;	PUNCT
eurjchem-2237	110	79	project	project	NOUN
eurjchem-2237	110	80	administration	administration	NOUN
eurjchem-2237	110	81	:	:	PUNCT
eurjchem-2237	110	82	mohammad	mohammad	PROPN
eurjchem-2237	110	83	suhail	suhail	PROPN
eurjchem-2237	110	84	.	.	PUNCT
eurjchem-2237	111	1	orcid	orcid	NOUN
eurjchem-2237	111	2	and	and	CCONJ
eurjchem-2237	111	3	email	email	NOUN
eurjchem-2237	111	4	mohammad	mohammad	PROPN
eurjchem-2237	111	5	suhail	suhail	PROPN
eurjchem-2237	111	6	suhailchem.786@gmail.com	suhailchem.786@gmail.com	PROPN
eurjchem-2237	111	7	mohd.suhail159068@st.jmi.ac.in	mohd.suhail159068@st.jmi.ac.in	PROPN
eurjchem-2237	112	1	https://orcid.org/0000-0003-1836-6951	https://orcid.org/0000-0003-1836-6951	NOUN
eurjchem-2237	112	2	references	reference	NOUN
eurjchem-2237	112	3	[	[	X
eurjchem-2237	112	4	1	1	NUM
eurjchem-2237	112	5	]	]	PUNCT
eurjchem-2237	112	6	.	.	PUNCT
eurjchem-2237	113	1	roos	roo	NOUN
eurjchem-2237	113	2	,	,	PUNCT
eurjchem-2237	113	3	g.	g.	PROPN
eurjchem-2237	113	4	;	;	PUNCT
eurjchem-2237	113	5	roos	roo	NOUN
eurjchem-2237	113	6	,	,	PUNCT
eurjchem-2237	113	7	c.	c.	NOUN
eurjchem-2237	113	8	isomers	isomer	NOUN
eurjchem-2237	113	9	and	and	CCONJ
eurjchem-2237	113	10	stereochemistry	stereochemistry	PROPN
eurjchem-2237	113	11	.	.	PUNCT
eurjchem-2237	114	1	in	in	ADP
eurjchem-2237	114	2	organic	organic	ADJ
eurjchem-2237	114	3	chemistry	chemistry	NOUN
eurjchem-2237	114	4	concepts	concept	NOUN
eurjchem-2237	114	5	;	;	PUNCT
eurjchem-2237	114	6	elsevier	elsevier	NOUN
eurjchem-2237	114	7	,	,	PUNCT
eurjchem-2237	114	8	2015	2015	NUM
eurjchem-2237	114	9	;	;	PUNCT
eurjchem-2237	114	10	pp	pp	NUM
eurjchem-2237	114	11	.	.	PUNCT
eurjchem-2237	114	12	43–54	43–54	AUX
eurjchem-2237	114	13	.	.	PUNCT
eurjchem-2237	115	1	[	[	X
eurjchem-2237	115	2	2	2	NUM
eurjchem-2237	115	3	]	]	PUNCT
eurjchem-2237	115	4	.	.	PUNCT
eurjchem-2237	115	5	kazerouni	kazerouni	PROPN
eurjchem-2237	115	6	,	,	PUNCT
eurjchem-2237	115	7	m.	m.	NOUN
eurjchem-2237	115	8	r.	r.	PROPN
eurjchem-2237	115	9	;	;	PUNCT
eurjchem-2237	115	10	hedberg	hedberg	PROPN
eurjchem-2237	115	11	,	,	PUNCT
eurjchem-2237	115	12	l.	l.	PROPN
eurjchem-2237	115	13	;	;	PUNCT
eurjchem-2237	115	14	hedberg	hedberg	PROPN
eurjchem-2237	115	15	,	,	PUNCT
eurjchem-2237	116	1	k.	k.	PROPN
eurjchem-2237	117	1	conformational	conformational	ADJ
eurjchem-2237	117	2	analysis	analysis	NOUN
eurjchem-2237	117	3	.	.	PUNCT
eurjchem-2237	118	1	21	21	NUM
eurjchem-2237	118	2	.	.	PUNCT
eurjchem-2237	119	1	ethane-1,2	ethane-1,2	ADJ
eurjchem-2237	119	2	-	-	PUNCT
eurjchem-2237	119	3	diol	diol	NOUN
eurjchem-2237	119	4	.	.	PUNCT
eurjchem-2237	120	1	an	an	DET
eurjchem-2237	120	2	electron	electron	NOUN
eurjchem-2237	120	3	-	-	PUNCT
eurjchem-2237	120	4	diffraction	diffraction	NOUN
eurjchem-2237	120	5	investigation	investigation	NOUN
eurjchem-2237	120	6	,	,	PUNCT
eurjchem-2237	120	7	augmented	augment	VERB
eurjchem-2237	120	8	by	by	ADP
eurjchem-2237	120	9	rotational	rotational	ADJ
eurjchem-2237	120	10	constants	constant	NOUN
eurjchem-2237	120	11	and	and	CCONJ
eurjchem-2237	120	12	ab	ab	PROPN
eurjchem-2237	120	13	initio	initio	NOUN
eurjchem-2237	120	14	calculations	calculation	NOUN
eurjchem-2237	120	15	,	,	PUNCT
eurjchem-2237	120	16	of	of	ADP
eurjchem-2237	120	17	the	the	DET
eurjchem-2237	120	18	molecular	molecular	ADJ
eurjchem-2237	120	19	structure	structure	NOUN
eurjchem-2237	120	20	,	,	PUNCT
eurjchem-2237	120	21	conformational	conformational	ADJ
eurjchem-2237	120	22	composition	composition	NOUN
eurjchem-2237	120	23	,	,	PUNCT
eurjchem-2237	120	24	sqm	sqm	NUM
eurjchem-2237	120	25	vibrational	vibrational	ADJ
eurjchem-2237	120	26	force	force	NOUN
eurjchem-2237	120	27	field	field	NOUN
eurjchem-2237	120	28	,	,	PUNCT
eurjchem-2237	120	29	and	and	CCONJ
eurjchem-2237	120	30	anti	anti	ADJ
eurjchem-2237	120	31	-	-	ADJ
eurjchem-2237	120	32	gauche	gauche	ADJ
eurjchem-2237	120	33	energy	energy	NOUN
eurjchem-2237	120	34	difference	difference	NOUN
eurjchem-2237	120	35	with	with	ADP
eurjchem-2237	120	36	implications	implication	NOUN
eurjchem-2237	120	37	for	for	ADP
eurjchem-2237	120	38	internal	internal	ADJ
eurjchem-2237	120	39	hydrogen	hydrogen	NOUN
eurjchem-2237	120	40	bonding	bonding	NOUN
eurjchem-2237	120	41	.	.	PUNCT
eurjchem-2237	121	1	j.	j.	PROPN
eurjchem-2237	121	2	am	am	PROPN
eurjchem-2237	121	3	.	.	PUNCT
eurjchem-2237	122	1	chem	chem	NOUN
eurjchem-2237	122	2	.	.	PUNCT
eurjchem-2237	123	1	soc	soc	PROPN
eurjchem-2237	123	2	.	.	PUNCT
eurjchem-2237	124	1	1997	1997	NUM
eurjchem-2237	124	2	,	,	PUNCT
eurjchem-2237	124	3	119	119	NUM
eurjchem-2237	124	4	,	,	PUNCT
eurjchem-2237	124	5	8324–8331	8324–8331	NUM
eurjchem-2237	124	6	.	.	PUNCT
eurjchem-2237	125	1	[	[	X
eurjchem-2237	125	2	3	3	NUM
eurjchem-2237	125	3	]	]	PUNCT
eurjchem-2237	125	4	.	.	PUNCT
eurjchem-2237	125	5	balci	balci	NOUN
eurjchem-2237	125	6	,	,	PUNCT
eurjchem-2237	125	7	k.	k.	PROPN
eurjchem-2237	125	8	;	;	PUNCT
eurjchem-2237	125	9	yapar	yapar	NOUN
eurjchem-2237	125	10	,	,	PUNCT
eurjchem-2237	125	11	g.	g.	PROPN
eurjchem-2237	125	12	;	;	PUNCT
eurjchem-2237	125	13	akkaya	akkaya	PROPN
eurjchem-2237	125	14	,	,	PUNCT
eurjchem-2237	125	15	y.	y.	PROPN
eurjchem-2237	125	16	;	;	PUNCT
eurjchem-2237	125	17	akyuz	akyuz	PROPN
eurjchem-2237	125	18	,	,	PUNCT
eurjchem-2237	125	19	s.	s.	PROPN
eurjchem-2237	125	20	;	;	PUNCT
eurjchem-2237	125	21	koch	koch	PROPN
eurjchem-2237	125	22	,	,	PUNCT
eurjchem-2237	125	23	a.	a.	PROPN
eurjchem-2237	125	24	;	;	PUNCT
eurjchem-2237	125	25	kleinpeter	kleinpeter	PROPN
eurjchem-2237	125	26	,	,	PUNCT
eurjchem-2237	125	27	e.	e.	PROPN
eurjchem-2237	125	28	a	a	DET
eurjchem-2237	125	29	conformational	conformational	ADJ
eurjchem-2237	125	30	analysis	analysis	NOUN
eurjchem-2237	125	31	and	and	CCONJ
eurjchem-2237	125	32	vibrational	vibrational	ADJ
eurjchem-2237	125	33	spectroscopic	spectroscopic	ADJ
eurjchem-2237	125	34	investigation	investigation	NOUN
eurjchem-2237	125	35	on	on	ADP
eurjchem-2237	125	36	1,2	1,2	NUM
eurjchem-2237	125	37	-	-	PUNCT
eurjchem-2237	125	38	bis(o	bis(o	NOUN
eurjchem-2237	125	39	-	-	PUNCT
eurjchem-2237	125	40	carboxyphenoxy	carboxyphenoxy	NOUN
eurjchem-2237	125	41	)	)	PUNCT
eurjchem-2237	125	42	ethane	ethane	NOUN
eurjchem-2237	125	43	molecule	molecule	NOUN
eurjchem-2237	125	44	.	.	PUNCT
eurjchem-2237	126	1	vib	vib	PROPN
eurjchem-2237	126	2	.	.	PROPN
eurjchem-2237	126	3	spectrosc	spectrosc	PROPN
eurjchem-2237	126	4	.	.	PUNCT
eurjchem-2237	127	1	2012	2012	NUM
eurjchem-2237	127	2	,	,	PUNCT
eurjchem-2237	127	3	58	58	NUM
eurjchem-2237	127	4	,	,	PUNCT
eurjchem-2237	127	5	27–43	27–43	NOUN
eurjchem-2237	127	6	.	.	PUNCT
eurjchem-2237	128	1	[	[	X
eurjchem-2237	128	2	4	4	NUM
eurjchem-2237	128	3	]	]	PUNCT
eurjchem-2237	128	4	.	.	PUNCT
eurjchem-2237	129	1	balabin	balabin	PROPN
eurjchem-2237	129	2	,	,	PUNCT
eurjchem-2237	129	3	r.	r.	PROPN
eurjchem-2237	129	4	m.	m.	PROPN
eurjchem-2237	129	5	enthalpy	enthalpy	NOUN
eurjchem-2237	129	6	difference	difference	NOUN
eurjchem-2237	129	7	between	between	ADP
eurjchem-2237	129	8	conformations	conformation	NOUN
eurjchem-2237	129	9	of	of	ADP
eurjchem-2237	129	10	normal	normal	ADJ
eurjchem-2237	129	11	alkanes	alkane	NOUN
eurjchem-2237	129	12	:	:	PUNCT
eurjchem-2237	129	13	raman	raman	NOUN
eurjchem-2237	129	14	spectroscopy	spectroscopy	NOUN
eurjchem-2237	129	15	study	study	NOUN
eurjchem-2237	129	16	of	of	ADP
eurjchem-2237	129	17	n	n	CCONJ
eurjchem-2237	129	18	-	-	PUNCT
eurjchem-2237	129	19	pentane	pentane	NOUN
eurjchem-2237	129	20	and	and	CCONJ
eurjchem-2237	129	21	n	n	CCONJ
eurjchem-2237	129	22	-	-	PUNCT
eurjchem-2237	129	23	butane	butane	NOUN
eurjchem-2237	129	24	.	.	PUNCT
eurjchem-2237	130	1	j.	j.	PROPN
eurjchem-2237	130	2	phys	phys	PROPN
eurjchem-2237	130	3	.	.	PUNCT
eurjchem-2237	131	1	chem	chem	PROPN
eurjchem-2237	131	2	.	.	PUNCT
eurjchem-2237	132	1	a	a	DET
eurjchem-2237	132	2	2009	2009	NUM
eurjchem-2237	132	3	,	,	PUNCT
eurjchem-2237	132	4	113	113	NUM
eurjchem-2237	132	5	,	,	PUNCT
eurjchem-2237	132	6	1012–1019	1012–1019	NUM
eurjchem-2237	132	7	.	.	PUNCT
eurjchem-2237	133	1	[	[	X
eurjchem-2237	133	2	5	5	NUM
eurjchem-2237	133	3	]	]	PUNCT
eurjchem-2237	133	4	.	.	PUNCT
eurjchem-2237	134	1	chapman	chapman	PROPN
eurjchem-2237	134	2	,	,	PUNCT
eurjchem-2237	134	3	d.	d.	PROPN
eurjchem-2237	134	4	m.	m.	PROPN
eurjchem-2237	134	5	;	;	PUNCT
eurjchem-2237	134	6	hester	hester	PROPN
eurjchem-2237	134	7	,	,	PUNCT
eurjchem-2237	134	8	r.	r.	PROPN
eurjchem-2237	134	9	e.	e.	PROPN
eurjchem-2237	134	10	ab	ab	PROPN
eurjchem-2237	134	11	initio	initio	PROPN
eurjchem-2237	134	12	conformational	conformational	ADJ
eurjchem-2237	134	13	analysis	analysis	NOUN
eurjchem-2237	134	14	of	of	ADP
eurjchem-2237	134	15	1,4dioxane	1,4dioxane	NUM
eurjchem-2237	134	16	.	.	PUNCT
eurjchem-2237	135	1	j.	j.	PROPN
eurjchem-2237	135	2	phys	phys	PROPN
eurjchem-2237	135	3	.	.	PUNCT
eurjchem-2237	136	1	chem	chem	PROPN
eurjchem-2237	136	2	.	.	PUNCT
eurjchem-2237	137	1	a	a	DET
eurjchem-2237	137	2	1997	1997	NUM
eurjchem-2237	137	3	,	,	PUNCT
eurjchem-2237	137	4	101	101	NUM
eurjchem-2237	137	5	,	,	PUNCT
eurjchem-2237	137	6	3382–3387	3382–3387	NUM
eurjchem-2237	137	7	.	.	PUNCT
eurjchem-2237	138	1	[	[	X
eurjchem-2237	138	2	6	6	NUM
eurjchem-2237	138	3	]	]	PUNCT
eurjchem-2237	138	4	.	.	PUNCT
eurjchem-2237	139	1	arivazhagan	arivazhagan	PROPN
eurjchem-2237	139	2	,	,	PUNCT
eurjchem-2237	139	3	m.	m.	NOUN
eurjchem-2237	139	4	;	;	PUNCT
eurjchem-2237	139	5	meenakshi	meenakshi	PROPN
eurjchem-2237	139	6	,	,	PUNCT
eurjchem-2237	139	7	r.	r.	PROPN
eurjchem-2237	139	8	vibrational	vibrational	PROPN
eurjchem-2237	139	9	spectroscopic	spectroscopic	NOUN
eurjchem-2237	139	10	studies	study	NOUN
eurjchem-2237	139	11	and	and	CCONJ
eurjchem-2237	139	12	dft	dft	PROPN
eurjchem-2237	139	13	calculations	calculation	NOUN
eurjchem-2237	139	14	of	of	ADP
eurjchem-2237	139	15	4	4	NUM
eurjchem-2237	139	16	-	-	PUNCT
eurjchem-2237	139	17	bromo	bromo	NOUN
eurjchem-2237	139	18	-	-	PUNCT
eurjchem-2237	139	19	o	o	NOUN
eurjchem-2237	139	20	-	-	NOUN
eurjchem-2237	139	21	xylene	xylene	NOUN
eurjchem-2237	139	22	.	.	PUNCT
eurjchem-2237	140	1	spectrochim	spectrochim	PROPN
eurjchem-2237	140	2	.	.	PUNCT
eurjchem-2237	141	1	acta	acta	PROPN
eurjchem-2237	141	2	a	a	DET
eurjchem-2237	141	3	mol	mol	PROPN
eurjchem-2237	141	4	.	.	PROPN
eurjchem-2237	141	5	biomol	biomol	PROPN
eurjchem-2237	141	6	.	.	PUNCT
eurjchem-2237	142	1	spectrosc	spectrosc	PROPN
eurjchem-2237	142	2	.	.	PUNCT
eurjchem-2237	143	1	2012	2012	NUM
eurjchem-2237	143	2	,	,	PUNCT
eurjchem-2237	143	3	91	91	NUM
eurjchem-2237	143	4	,	,	PUNCT
eurjchem-2237	143	5	419–430	419–430	NUM
eurjchem-2237	143	6	.	.	PUNCT
eurjchem-2237	144	1	[	[	X
eurjchem-2237	144	2	7	7	NUM
eurjchem-2237	144	3	]	]	PUNCT
eurjchem-2237	144	4	.	.	PUNCT
eurjchem-2237	145	1	arjunan	arjunan	PROPN
eurjchem-2237	145	2	,	,	PUNCT
eurjchem-2237	145	3	v.	v.	PROPN
eurjchem-2237	145	4	;	;	PUNCT
eurjchem-2237	145	5	balamourougane	balamourougane	NOUN
eurjchem-2237	145	6	,	,	PUNCT
eurjchem-2237	145	7	p.	p.	PROPN
eurjchem-2237	145	8	s.	s.	PROPN
eurjchem-2237	145	9	;	;	PUNCT
eurjchem-2237	145	10	saravanan	saravanan	PROPN
eurjchem-2237	145	11	,	,	PUNCT
eurjchem-2237	145	12	i.	i.	PROPN
eurjchem-2237	145	13	;	;	PUNCT
eurjchem-2237	145	14	mohan	mohan	PROPN
eurjchem-2237	145	15	,	,	PUNCT
eurjchem-2237	145	16	s.	s.	PROPN
eurjchem-2237	145	17	investigation	investigation	NOUN
eurjchem-2237	145	18	of	of	ADP
eurjchem-2237	145	19	the	the	DET
eurjchem-2237	145	20	structural	structural	ADJ
eurjchem-2237	145	21	and	and	CCONJ
eurjchem-2237	145	22	harmonic	harmonic	ADJ
eurjchem-2237	145	23	vibrational	vibrational	ADJ
eurjchem-2237	145	24	properties	property	NOUN
eurjchem-2237	145	25	of	of	ADP
eurjchem-2237	145	26	2	2	NUM
eurjchem-2237	145	27	-	-	PUNCT
eurjchem-2237	145	28	nitro-	nitro-	NOUN
eurjchem-2237	145	29	,	,	PUNCT
eurjchem-2237	145	30	4	4	NUM
eurjchem-2237	145	31	-	-	PUNCT
eurjchem-2237	145	32	nitroand	nitroand	NOUN
eurjchem-2237	145	33	5	5	NUM
eurjchem-2237	145	34	-	-	PUNCT
eurjchem-2237	145	35	nitro	nitro	NOUN
eurjchem-2237	145	36	-	-	PUNCT
eurjchem-2237	145	37	m	m	NOUN
eurjchem-2237	145	38	-	-	NOUN
eurjchem-2237	145	39	xylene	xylene	NOUN
eurjchem-2237	145	40	by	by	ADP
eurjchem-2237	145	41	ab	ab	PROPN
eurjchem-2237	145	42	initio	initio	NOUN
eurjchem-2237	145	43	and	and	CCONJ
eurjchem-2237	145	44	density	density	NOUN
eurjchem-2237	145	45	functional	functional	ADJ
eurjchem-2237	145	46	theory	theory	NOUN
eurjchem-2237	145	47	.	.	PUNCT
eurjchem-2237	146	1	spectrochim	spectrochim	PROPN
eurjchem-2237	146	2	.	.	PUNCT
eurjchem-2237	147	1	acta	acta	PROPN
eurjchem-2237	147	2	a	a	DET
eurjchem-2237	147	3	mol	mol	PROPN
eurjchem-2237	147	4	.	.	PROPN
eurjchem-2237	147	5	biomol	biomol	PROPN
eurjchem-2237	147	6	.	.	PUNCT
eurjchem-2237	148	1	spectrosc	spectrosc	PROPN
eurjchem-2237	148	2	.	.	PUNCT
eurjchem-2237	149	1	2009	2009	NUM
eurjchem-2237	149	2	,	,	PUNCT
eurjchem-2237	149	3	74	74	NUM
eurjchem-2237	149	4	,	,	PUNCT
eurjchem-2237	149	5	798–807	798–807	NUM
eurjchem-2237	149	6	.	.	PUNCT
eurjchem-2237	150	1	[	[	X
eurjchem-2237	150	2	8	8	NUM
eurjchem-2237	150	3	]	]	SYM
eurjchem-2237	150	4	.	.	PUNCT
eurjchem-2237	151	1	arjunan	arjunan	PROPN
eurjchem-2237	151	2	,	,	PUNCT
eurjchem-2237	151	3	v.	v.	PROPN
eurjchem-2237	151	4	;	;	PUNCT
eurjchem-2237	151	5	saravanan	saravanan	PROPN
eurjchem-2237	151	6	,	,	PUNCT
eurjchem-2237	151	7	i.	i.	PROPN
eurjchem-2237	151	8	;	;	PUNCT
eurjchem-2237	151	9	mythili	mythili	NOUN
eurjchem-2237	151	10	,	,	PUNCT
eurjchem-2237	151	11	c.	c.	PROPN
eurjchem-2237	151	12	v.	v.	PROPN
eurjchem-2237	151	13	;	;	PUNCT
eurjchem-2237	151	14	kalaivani	kalaivani	PROPN
eurjchem-2237	151	15	,	,	PUNCT
eurjchem-2237	151	16	m.	m.	NOUN
eurjchem-2237	151	17	;	;	PUNCT
eurjchem-2237	151	18	mohan	mohan	PROPN
eurjchem-2237	151	19	,	,	PUNCT
eurjchem-2237	151	20	s.	s.	PROPN
eurjchem-2237	151	21	a	a	DET
eurjchem-2237	151	22	comparative	comparative	ADJ
eurjchem-2237	151	23	study	study	NOUN
eurjchem-2237	151	24	on	on	ADP
eurjchem-2237	151	25	vibrational	vibrational	ADJ
eurjchem-2237	151	26	,	,	PUNCT
eurjchem-2237	151	27	conformational	conformational	ADJ
eurjchem-2237	151	28	and	and	CCONJ
eurjchem-2237	151	29	electronic	electronic	ADJ
eurjchem-2237	151	30	structure	structure	NOUN
eurjchem-2237	151	31	of	of	ADP
eurjchem-2237	151	32	α	α	PROPN
eurjchem-2237	151	33	,	,	PUNCT
eurjchem-2237	151	34	α′-diol	α′-diol	NUM
eurjchem-2237	151	35	-	-	PUNCT
eurjchem-2237	151	36	o	o	NOUN
eurjchem-2237	151	37	-	-	NOUN
eurjchem-2237	151	38	xylene	xylene	NOUN
eurjchem-2237	151	39	,	,	PUNCT
eurjchem-2237	151	40	α	α	NOUN
eurjchem-2237	151	41	,	,	PUNCT
eurjchem-2237	151	42	α′-diol	α′-diol	NUM
eurjchem-2237	151	43	-	-	PUNCT
eurjchem-2237	151	44	m	m	NOUN
eurjchem-2237	151	45	-	-	PUNCT
eurjchem-2237	151	46	xylene	xylene	NOUN
eurjchem-2237	151	47	and	and	CCONJ
eurjchem-2237	151	48	α	α	NOUN
eurjchem-2237	151	49	,	,	PUNCT
eurjchem-2237	151	50	α′-diol	α′-diol	NOUN
eurjchem-2237	151	51	-	-	PUNCT
eurjchem-2237	151	52	pxylene	pxylene	NOUN
eurjchem-2237	151	53	.	.	PUNCT
eurjchem-2237	152	1	spectrochim	spectrochim	PROPN
eurjchem-2237	152	2	.	.	PUNCT
eurjchem-2237	153	1	acta	acta	PROPN
eurjchem-2237	153	2	a	a	DET
eurjchem-2237	153	3	mol	mol	PROPN
eurjchem-2237	153	4	.	.	PROPN
eurjchem-2237	153	5	biomol	biomol	PROPN
eurjchem-2237	153	6	.	.	PUNCT
eurjchem-2237	154	1	spectrosc	spectrosc	PROPN
eurjchem-2237	154	2	.	.	PUNCT
eurjchem-2237	155	1	2012	2012	NUM
eurjchem-2237	155	2	,	,	PUNCT
eurjchem-2237	155	3	92	92	NUM
eurjchem-2237	155	4	,	,	PUNCT
eurjchem-2237	155	5	1–15	1–15	NUM
eurjchem-2237	155	6	.	.	PUNCT
eurjchem-2237	156	1	[	[	X
eurjchem-2237	156	2	9	9	NUM
eurjchem-2237	156	3	]	]	SYM
eurjchem-2237	156	4	.	.	PUNCT
eurjchem-2237	156	5	ali	ali	PROPN
eurjchem-2237	156	6	,	,	PUNCT
eurjchem-2237	156	7	i.	i.	PROPN
eurjchem-2237	156	8	;	;	PUNCT
eurjchem-2237	156	9	suhail	suhail	NOUN
eurjchem-2237	156	10	,	,	PUNCT
eurjchem-2237	156	11	m.	m.	NOUN
eurjchem-2237	156	12	;	;	PUNCT
eurjchem-2237	156	13	alothman	alothman	ADJ
eurjchem-2237	156	14	,	,	PUNCT
eurjchem-2237	156	15	z.	z.	PROPN
eurjchem-2237	156	16	a.	a.	PROPN
eurjchem-2237	156	17	;	;	PUNCT
eurjchem-2237	156	18	al	al	PROPN
eurjchem-2237	156	19	-	-	PUNCT
eurjchem-2237	156	20	mohaimeed	mohaimeed	PROPN
eurjchem-2237	156	21	,	,	PUNCT
eurjchem-2237	156	22	a.	a.	NOUN
eurjchem-2237	156	23	m.	m.	NOUN
eurjchem-2237	156	24	;	;	PUNCT
eurjchem-2237	156	25	alwarthan	alwarthan	PROPN
eurjchem-2237	156	26	,	,	PUNCT
eurjchem-2237	156	27	a.	a.	NOUN
eurjchem-2237	156	28	chiral	chiral	ADJ
eurjchem-2237	156	29	resolution	resolution	NOUN
eurjchem-2237	156	30	of	of	ADP
eurjchem-2237	156	31	four	four	NUM
eurjchem-2237	156	32	stereomers	stereomer	NOUN
eurjchem-2237	156	33	and	and	CCONJ
eurjchem-2237	156	34	simulation	simulation	NOUN
eurjchem-2237	156	35	studies	study	NOUN
eurjchem-2237	156	36	of	of	ADP
eurjchem-2237	156	37	newly	newly	ADV
eurjchem-2237	156	38	synthesized	synthesize	VERB
eurjchem-2237	156	39	antibacterial	antibacterial	ADJ
eurjchem-2237	156	40	agents	agent	NOUN
eurjchem-2237	156	41	having	have	VERB
eurjchem-2237	156	42	two	two	NUM
eurjchem-2237	156	43	chiral	chiral	ADJ
eurjchem-2237	156	44	centers	center	NOUN
eurjchem-2237	156	45	.	.	PUNCT
eurjchem-2237	157	1	sep	sep	PROPN
eurjchem-2237	157	2	.	.	PUNCT
eurjchem-2237	158	1	purif	purif	PROPN
eurjchem-2237	158	2	.	.	PUNCT
eurjchem-2237	159	1	technol	technol	PROPN
eurjchem-2237	159	2	.	.	PUNCT
eurjchem-2237	159	3	2020	2020	NUM
eurjchem-2237	159	4	,	,	PUNCT
eurjchem-2237	159	5	236	236	NUM
eurjchem-2237	159	6	,	,	PUNCT
eurjchem-2237	159	7	116256	116256	NUM
eurjchem-2237	159	8	.	.	PUNCT
eurjchem-2237	160	1	[	[	X
eurjchem-2237	160	2	10	10	NUM
eurjchem-2237	160	3	]	]	PUNCT
eurjchem-2237	160	4	.	.	PUNCT
eurjchem-2237	161	1	dreiding	dreide	VERB
eurjchem-2237	161	2	,	,	PUNCT
eurjchem-2237	161	3	a.	a.	PROPN
eurjchem-2237	161	4	s.	s.	PROPN
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eurjchem-2237	161	7	.	.	PUNCT
eurjchem-2237	162	1	von	von	PROPN
eurjchem-2237	162	2	e.	e.	PROPN
eurjchem-2237	162	3	l.	l.	PROPN
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eurjchem-2237	162	5	,	,	PUNCT
eurjchem-2237	162	6	n.	n.	PROPN
eurjchem-2237	162	7	l.	l.	PROPN
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eurjchem-2237	162	9	,	,	PUNCT
eurjchem-2237	162	10	s.	s.	PROPN
eurjchem-2237	162	11	j.	j.	PROPN
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eurjchem-2237	162	14	g.	g.	PROPN
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eurjchem-2237	162	16	morrison	morrison	PROPN
eurjchem-2237	162	17	.	.	PUNCT
eurjchem-2237	163	1	john	john	PROPN
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eurjchem-2237	163	3	&	&	CCONJ
eurjchem-2237	163	4	sons	son	NOUN
eurjchem-2237	163	5	,	,	PUNCT
eurjchem-2237	163	6	ind	ind	PROPN
eurjchem-2237	163	7	.	.	PUNCT
eurjchem-2237	163	8	,	,	PUNCT
eurjchem-2237	163	9	new	new	ADJ
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eurjchem-2237	163	12	.	.	PUNCT
eurjchem-2237	164	1	2	2	X
eurjchem-2237	164	2	.	.	X
eurjchem-2237	164	3	aufl	aufl	PROPN
eurjchem-2237	164	4	,	,	PUNCT
eurjchem-2237	164	5	.	.	PUNCT
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eurjchem-2237	165	2	,	,	PUNCT
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eurjchem-2237	165	5	,	,	PUNCT
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eurjchem-2237	165	7	.	.	PUNCT
eurjchem-2237	166	1	abb	abb	PROPN
eurjchem-2237	166	2	.	.	PROPN
eurjchem-2237	166	3	,	,	PUNCT
eurjchem-2237	166	4	geh	geh	PROPN
eurjchem-2237	166	5	.	.	PUNCT
eurjchem-2237	167	1	sh	sh	PROPN
eurjchem-2237	167	2	.	.	PROPN
eurjchem-2237	167	3	113/–.	113/–.	NUM
eurjchem-2237	167	4	angew	angew	PROPN
eurjchem-2237	167	5	.	.	PUNCT
eurjchem-2237	168	1	chem	chem	PROPN
eurjchem-2237	168	2	.	.	PUNCT
eurjchem-2237	169	1	weinheim	weinheim	PROPN
eurjchem-2237	169	2	bergstr	bergstr	PROPN
eurjchem-2237	169	3	.	.	PUNCT
eurjchem-2237	170	1	ger	ger	PROPN
eurjchem-2237	170	2	.	.	PROPN
eurjchem-2237	171	1	1967	1967	NUM
eurjchem-2237	171	2	,	,	PUNCT
eurjchem-2237	171	3	79	79	NUM
eurjchem-2237	171	4	,	,	PUNCT
eurjchem-2237	171	5	387–388	387–388	NUM
eurjchem-2237	171	6	.	.	PUNCT
eurjchem-2237	172	1	[	[	X
eurjchem-2237	172	2	11	11	NUM
eurjchem-2237	172	3	]	]	PUNCT
eurjchem-2237	172	4	.	.	PUNCT
eurjchem-2237	173	1	curtin	curtin	PROPN
eurjchem-2237	173	2	–	–	PUNCT
eurjchem-2237	173	3	hammett	hammett	PROPN
eurjchem-2237	173	4	principle	principle	PROPN
eurjchem-2237	173	5	.	.	PUNCT
eurjchem-2237	174	1	in	in	ADP
eurjchem-2237	174	2	the	the	DET
eurjchem-2237	174	3	iupac	iupac	PROPN
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eurjchem-2237	174	6	chemical	chemical	NOUN
eurjchem-2237	174	7	terminology	terminology	NOUN
eurjchem-2237	174	8	;	;	PUNCT
eurjchem-2237	174	9	international	international	ADJ
eurjchem-2237	174	10	union	union	NOUN
eurjchem-2237	174	11	of	of	ADP
eurjchem-2237	174	12	pure	pure	ADJ
eurjchem-2237	174	13	and	and	CCONJ
eurjchem-2237	174	14	applied	applied	ADJ
eurjchem-2237	174	15	chemistry	chemistry	NOUN
eurjchem-2237	174	16	(	(	PUNCT
eurjchem-2237	174	17	iupac	iupac	PROPN
eurjchem-2237	174	18	):	):	PUNCT
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eurjchem-2237	174	22	,	,	PUNCT
eurjchem-2237	174	23	nc	nc	PROPN
eurjchem-2237	174	24	,	,	PUNCT
eurjchem-2237	174	25	2014	2014	NUM
eurjchem-2237	174	26	.	.	PUNCT
eurjchem-2237	175	1	[	[	X
eurjchem-2237	175	2	12	12	NUM
eurjchem-2237	175	3	]	]	PUNCT
eurjchem-2237	175	4	.	.	PUNCT
eurjchem-2237	176	1	schneider	schneider	PROPN
eurjchem-2237	176	2	,	,	PUNCT
eurjchem-2237	176	3	h.	h.	PROPN
eurjchem-2237	176	4	j.	j.	PROPN
eurjchem-2237	176	5	;	;	PUNCT
eurjchem-2237	176	6	schmidt	schmidt	PROPN
eurjchem-2237	176	7	,	,	PUNCT
eurjchem-2237	176	8	g.	g.	PROPN
eurjchem-2237	176	9	;	;	PUNCT
eurjchem-2237	176	10	thomas	thomas	PROPN
eurjchem-2237	176	11	,	,	PUNCT
eurjchem-2237	176	12	f.	f.	PROPN
eurjchem-2237	176	13	alicyclic	alicyclic	PROPN
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eurjchem-2237	176	15	mechanisms	mechanism	NOUN
eurjchem-2237	176	16	.	.	PUNCT
eurjchem-2237	177	1	6	6	X
eurjchem-2237	177	2	.	.	X
eurjchem-2237	177	3	strain	strain	NOUN
eurjchem-2237	177	4	-	-	PUNCT
eurjchem-2237	177	5	reactivity	reactivity	NOUN
eurjchem-2237	177	6	relations	relation	NOUN
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eurjchem-2237	177	8	a	a	DET
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eurjchem-2237	177	10	for	for	ADP
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eurjchem-2237	177	16	.	.	PUNCT
eurjchem-2237	178	1	equilibria	equilibria	PROPN
eurjchem-2237	178	2	,	,	PUNCT
eurjchem-2237	178	3	solvolysis	solvolysis	NOUN
eurjchem-2237	178	4	,	,	PUNCT
eurjchem-2237	178	5	and	and	CCONJ
eurjchem-2237	178	6	redox	redox	ADJ
eurjchem-2237	178	7	reactions	reaction	NOUN
eurjchem-2237	178	8	of	of	ADP
eurjchem-2237	178	9	substituted	substitute	VERB
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eurjchem-2237	178	11	.	.	PUNCT
eurjchem-2237	179	1	j.	j.	PROPN
eurjchem-2237	179	2	am	am	PROPN
eurjchem-2237	179	3	.	.	PUNCT
eurjchem-2237	180	1	chem	chem	NOUN
eurjchem-2237	180	2	.	.	PUNCT
eurjchem-2237	181	1	soc	soc	PROPN
eurjchem-2237	181	2	.	.	PUNCT
eurjchem-2237	182	1	1983	1983	NUM
eurjchem-2237	182	2	,	,	PUNCT
eurjchem-2237	182	3	105	105	NUM
eurjchem-2237	182	4	,	,	PUNCT
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eurjchem-2237	182	6	.	.	PUNCT
eurjchem-2237	183	1	[	[	X
eurjchem-2237	183	2	13	13	NUM
eurjchem-2237	183	3	]	]	PUNCT
eurjchem-2237	183	4	.	.	PUNCT
eurjchem-2237	184	1	kepceoglu	kepceoglu	PROPN
eurjchem-2237	184	2	,	,	PUNCT
eurjchem-2237	184	3	a.	a.	NOUN
eurjchem-2237	184	4	;	;	PUNCT
eurjchem-2237	184	5	gundogdu	gundogdu	NOUN
eurjchem-2237	184	6	,	,	PUNCT
eurjchem-2237	184	7	y.	y.	PROPN
eurjchem-2237	184	8	;	;	PUNCT
eurjchem-2237	184	9	dereli	dereli	PROPN
eurjchem-2237	184	10	,	,	PUNCT
eurjchem-2237	184	11	o.	o.	PROPN
eurjchem-2237	184	12	;	;	PUNCT
eurjchem-2237	184	13	kilic	kilic	PROPN
eurjchem-2237	184	14	,	,	PUNCT
eurjchem-2237	184	15	h.	h.	PROPN
eurjchem-2237	184	16	s.	s.	PROPN
eurjchem-2237	184	17	molecular	molecular	ADJ
eurjchem-2237	184	18	structure	structure	NOUN
eurjchem-2237	184	19	and	and	CCONJ
eurjchem-2237	184	20	td	td	NOUN
eurjchem-2237	184	21	-	-	PUNCT
eurjchem-2237	184	22	dft	dft	NOUN
eurjchem-2237	184	23	study	study	NOUN
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eurjchem-2237	184	25	the	the	DET
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eurjchem-2237	184	27	isomers	isomer	NOUN
eurjchem-2237	184	28	.	.	PUNCT
eurjchem-2237	185	1	gazi	gazi	PROPN
eurjchem-2237	185	2	university	university	PROPN
eurjchem-2237	185	3	journal	journal	NOUN
eurjchem-2237	185	4	of	of	ADP
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eurjchem-2237	185	6	2019	2019	NUM
eurjchem-2237	185	7	,	,	PUNCT
eurjchem-2237	185	8	32	32	NUM
eurjchem-2237	185	9	,	,	PUNCT
eurjchem-2237	185	10	300–308	300–308	NUM
eurjchem-2237	185	11	.	.	PUNCT
eurjchem-2237	186	1	[	[	X
eurjchem-2237	186	2	14	14	NUM
eurjchem-2237	186	3	]	]	PUNCT
eurjchem-2237	186	4	.	.	PUNCT
eurjchem-2237	187	1	durig	durig	PROPN
eurjchem-2237	187	2	,	,	PUNCT
eurjchem-2237	187	3	j.	j.	PROPN
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eurjchem-2237	187	5	;	;	PUNCT
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eurjchem-2237	187	7	,	,	PUNCT
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eurjchem-2237	187	9	o.	o.	PROPN
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eurjchem-2237	187	12	,	,	PUNCT
eurjchem-2237	187	13	barriers	barrier	NOUN
eurjchem-2237	187	14	to	to	ADP
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eurjchem-2237	187	17	and	and	CCONJ
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eurjchem-2237	187	20	for	for	ADP
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eurjchem-2237	187	22	.	.	PUNCT
eurjchem-2237	188	1	j.	j.	PROPN
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eurjchem-2237	188	3	.	.	PROPN
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eurjchem-2237	188	5	.	.	PUNCT
eurjchem-2237	189	1	1983	1983	NUM
eurjchem-2237	189	2	,	,	PUNCT
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eurjchem-2237	189	4	,	,	PUNCT
eurjchem-2237	189	5	85–103	85–103	NUM
eurjchem-2237	189	6	.	.	PUNCT
eurjchem-2237	190	1	[	[	X
eurjchem-2237	190	2	15	15	NUM
eurjchem-2237	190	3	]	]	PUNCT
eurjchem-2237	190	4	.	.	PUNCT
eurjchem-2237	190	5	durig	durig	PROPN
eurjchem-2237	190	6	,	,	PUNCT
eurjchem-2237	190	7	j.	j.	PROPN
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eurjchem-2237	190	9	;	;	PUNCT
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eurjchem-2237	190	12	h.	h.	PROPN
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eurjchem-2237	190	14	;	;	PUNCT
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eurjchem-2237	190	16	,	,	PUNCT
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eurjchem-2237	190	18	s.	s.	PROPN
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eurjchem-2237	190	20	spectra	spectra	PROPN
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eurjchem-2237	191	3	.	.	PROPN
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eurjchem-2237	191	5	.	.	PUNCT
eurjchem-2237	192	1	1984	1984	NUM
eurjchem-2237	192	2	,	,	PUNCT
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eurjchem-2237	192	4	,	,	PUNCT
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eurjchem-2237	192	6	.	.	PUNCT
eurjchem-2237	193	1	[	[	X
eurjchem-2237	193	2	16	16	NUM
eurjchem-2237	193	3	]	]	PUNCT
eurjchem-2237	193	4	.	.	PUNCT
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eurjchem-2237	194	2	,	,	PUNCT
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eurjchem-2237	194	4	;	;	PUNCT
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eurjchem-2237	194	9	;	;	PUNCT
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eurjchem-2237	194	13	;	;	PUNCT
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eurjchem-2237	194	15	,	,	PUNCT
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eurjchem-2237	194	21	-	-	PUNCT
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eurjchem-2237	194	23	:	:	PUNCT
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eurjchem-2237	194	25	-	-	PUNCT
eurjchem-2237	194	26	c4f10	c4f10	NOUN
eurjchem-2237	194	27	and	and	CCONJ
eurjchem-2237	194	28	n	n	CCONJ
eurjchem-2237	194	29	-	-	PUNCT
eurjchem-2237	194	30	c6f14	c6f14	PROPN
eurjchem-2237	194	31	.	.	PUNCT
eurjchem-2237	195	1	j.	j.	PROPN
eurjchem-2237	195	2	mol	mol	PROPN
eurjchem-2237	195	3	.	.	PROPN
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eurjchem-2237	195	5	.	.	PUNCT
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eurjchem-2237	196	2	,	,	PUNCT
eurjchem-2237	196	3	26	26	NUM
eurjchem-2237	196	4	,	,	PUNCT
eurjchem-2237	196	5	421–428	421–428	NUM
eurjchem-2237	196	6	.	.	PUNCT
eurjchem-2237	197	1	[	[	X
eurjchem-2237	197	2	17	17	NUM
eurjchem-2237	197	3	]	]	PUNCT
eurjchem-2237	197	4	.	.	PUNCT
eurjchem-2237	197	5	durig	durig	PROPN
eurjchem-2237	197	6	,	,	PUNCT
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eurjchem-2237	197	9	;	;	PUNCT
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eurjchem-2237	197	11	,	,	PUNCT
eurjchem-2237	197	12	r.	r.	PROPN
eurjchem-2237	197	13	j.	j.	PROPN
eurjchem-2237	197	14	;	;	PUNCT
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eurjchem-2237	197	16	,	,	PUNCT
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eurjchem-2237	197	26	,	,	PUNCT
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eurjchem-2237	197	30	,	,	PUNCT
eurjchem-2237	197	31	and	and	CCONJ
eurjchem-2237	197	32	conformational	conformational	ADJ
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eurjchem-2237	197	34	of	of	ADP
eurjchem-2237	197	35	the	the	DET
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eurjchem-2237	197	38	.	.	PUNCT
eurjchem-2237	198	1	j.	j.	PROPN
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eurjchem-2237	198	3	.	.	PUNCT
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eurjchem-2237	199	2	.	.	PUNCT
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eurjchem-2237	200	2	,	,	PUNCT
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eurjchem-2237	200	4	,	,	PUNCT
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eurjchem-2237	200	6	.	.	PUNCT
eurjchem-2237	201	1	[	[	X
eurjchem-2237	201	2	18	18	NUM
eurjchem-2237	201	3	]	]	PUNCT
eurjchem-2237	201	4	.	.	PUNCT
eurjchem-2237	201	5	srivastav	srivastav	PROPN
eurjchem-2237	201	6	,	,	PUNCT
eurjchem-2237	201	7	g.	g.	PROPN
eurjchem-2237	201	8	;	;	PUNCT
eurjchem-2237	201	9	yadav	yadav	PROPN
eurjchem-2237	201	10	,	,	PUNCT
eurjchem-2237	201	11	b.	b.	PROPN
eurjchem-2237	201	12	;	;	PUNCT
eurjchem-2237	201	13	yadav	yadav	PROPN
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eurjchem-2237	201	18	yadav	yadav	PROPN
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eurjchem-2237	202	2	.	.	PUNCT
eurjchem-2237	203	1	theor	theor	PROPN
eurjchem-2237	203	2	.	.	PUNCT
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eurjchem-2237	203	4	.	.	PUNCT
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eurjchem-2237	204	2	,	,	PUNCT
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eurjchem-2237	204	4	,	,	PUNCT
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eurjchem-2237	204	6	.	.	PUNCT
eurjchem-2237	205	1	[	[	X
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eurjchem-2237	205	3	]	]	PUNCT
eurjchem-2237	205	4	.	.	PUNCT
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eurjchem-2237	206	4	;	;	PUNCT
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eurjchem-2237	206	6	,	,	PUNCT
eurjchem-2237	206	7	v.	v.	PROPN
eurjchem-2237	206	8	;	;	PUNCT
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eurjchem-2237	206	30	–	–	PUNCT
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eurjchem-2237	209	4	.	.	PUNCT
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eurjchem-2237	210	2	,	,	PUNCT
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eurjchem-2237	211	6	.	.	PUNCT
eurjchem-2237	212	1	chem	chem	NOUN
eurjchem-2237	212	2	.	.	PUNCT
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eurjchem-2237	213	2	.	.	PUNCT
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eurjchem-2237	214	2	.	.	PUNCT
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eurjchem-2237	214	4	,	,	PUNCT
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eurjchem-2237	214	6	,	,	PUNCT
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eurjchem-2237	214	8	.	.	PUNCT
eurjchem-2237	215	1	[	[	X
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eurjchem-2237	215	3	]	]	PUNCT
eurjchem-2237	215	4	.	.	PUNCT
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eurjchem-2237	216	2	,	,	PUNCT
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eurjchem-2237	219	2	.	.	PUNCT
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eurjchem-2237	220	2	,	,	PUNCT
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eurjchem-2237	221	12	(	(	PUNCT
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eurjchem-2237	221	15	(	(	PUNCT
eurjchem-2237	221	16	2022	2022	NUM
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eurjchem-2237	221	23	–	–	PUNCT
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eurjchem-2237	221	43	.	.	PUNCT
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eurjchem-2237	222	10	;	;	PUNCT
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eurjchem-2237	225	2	.	.	PUNCT
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eurjchem-2237	226	2	.	.	PUNCT
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eurjchem-2237	226	8	.	.	PUNCT
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eurjchem-2237	227	4	.	.	PUNCT
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eurjchem-2237	227	9	;	;	PUNCT
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eurjchem-2237	227	14	;	;	PUNCT
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eurjchem-2237	227	19	;	;	PUNCT
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eurjchem-2237	227	139	m.	m.	NOUN
eurjchem-2237	227	140	;	;	PUNCT
eurjchem-2237	227	141	li	li	PROPN
eurjchem-2237	227	142	,	,	PUNCT
eurjchem-2237	227	143	x.	x.	PROPN
eurjchem-2237	227	144	;	;	PUNCT
eurjchem-2237	227	145	knox	knox	PROPN
eurjchem-2237	227	146	,	,	PUNCT
eurjchem-2237	227	147	j.	j.	PROPN
eurjchem-2237	227	148	e.	e.	PROPN
eurjchem-2237	227	149	;	;	PUNCT
eurjchem-2237	227	150	hratchian	hratchian	PROPN
eurjchem-2237	227	151	,	,	PUNCT
eurjchem-2237	227	152	h.	h.	PROPN
eurjchem-2237	227	153	p.	p.	PROPN
eurjchem-2237	227	154	;	;	PUNCT
eurjchem-2237	227	155	cross	cross	PROPN
eurjchem-2237	227	156	,	,	PUNCT
eurjchem-2237	227	157	j.	j.	PROPN
eurjchem-2237	227	158	b.	b.	PROPN
eurjchem-2237	227	159	;	;	PUNCT
eurjchem-2237	227	160	adamo	adamo	PROPN
eurjchem-2237	227	161	,	,	PUNCT
eurjchem-2237	227	162	c.	c.	PROPN
eurjchem-2237	227	163	;	;	PUNCT
eurjchem-2237	227	164	jaramillo	jaramillo	PROPN
eurjchem-2237	227	165	,	,	PUNCT
eurjchem-2237	227	166	j.	j.	PROPN
eurjchem-2237	227	167	;	;	PUNCT
eurjchem-2237	227	168	gomperts	gomperts	PROPN
eurjchem-2237	227	169	,	,	PUNCT
eurjchem-2237	227	170	r.	r.	PROPN
eurjchem-2237	227	171	;	;	PUNCT
eurjchem-2237	227	172	stratmann	stratmann	PROPN
eurjchem-2237	227	173	,	,	PUNCT
eurjchem-2237	227	174	r.	r.	PROPN
eurjchem-2237	227	175	e.	e.	PROPN
eurjchem-2237	227	176	;	;	PUNCT
eurjchem-2237	227	177	yazyev	yazyev	PROPN
eurjchem-2237	227	178	,	,	PUNCT
eurjchem-2237	227	179	o.	o.	PROPN
eurjchem-2237	227	180	;	;	PUNCT
eurjchem-2237	227	181	austin	austin	PROPN
eurjchem-2237	227	182	,	,	PUNCT
eurjchem-2237	227	183	a.	a.	PROPN
eurjchem-2237	227	184	j.	j.	PROPN
eurjchem-2237	227	185	;	;	PUNCT
eurjchem-2237	227	186	cammi	cammi	PROPN
eurjchem-2237	227	187	,	,	PUNCT
eurjchem-2237	227	188	r.	r.	PROPN
eurjchem-2237	227	189	;	;	PUNCT
eurjchem-2237	227	190	pomelli	pomelli	PROPN
eurjchem-2237	227	191	,	,	PUNCT
eurjchem-2237	227	192	c.	c.	NOUN
eurjchem-2237	227	193	;	;	PUNCT
eurjchem-2237	227	194	ochterski	ochterski	PROPN
eurjchem-2237	227	195	,	,	PUNCT
eurjchem-2237	227	196	j.	j.	PROPN
eurjchem-2237	227	197	w.	w.	PROPN
eurjchem-2237	227	198	;	;	PUNCT
eurjchem-2237	227	199	ayala	ayala	PROPN
eurjchem-2237	227	200	,	,	PUNCT
eurjchem-2237	227	201	p.	p.	PROPN
eurjchem-2237	227	202	y.	y.	PROPN
eurjchem-2237	227	203	;	;	PUNCT
eurjchem-2237	227	204	morokuma	morokuma	PROPN
eurjchem-2237	227	205	,	,	PUNCT
eurjchem-2237	227	206	k.	k.	PROPN
eurjchem-2237	227	207	;	;	PUNCT
eurjchem-2237	227	208	voth	voth	PROPN
eurjchem-2237	227	209	,	,	PUNCT
eurjchem-2237	227	210	g.	g.	PROPN
eurjchem-2237	227	211	a.	a.	PROPN
eurjchem-2237	227	212	;	;	PUNCT
eurjchem-2237	227	213	salvador	salvador	PROPN
eurjchem-2237	227	214	,	,	PUNCT
eurjchem-2237	227	215	p.	p.	PROPN
eurjchem-2237	227	216	;	;	PUNCT
eurjchem-2237	227	217	dannenberg	dannenberg	PROPN
eurjchem-2237	227	218	,	,	PUNCT
eurjchem-2237	227	219	j.	j.	PROPN
eurjchem-2237	227	220	j.	j.	PROPN
eurjchem-2237	227	221	;	;	PUNCT
eurjchem-2237	227	222	zakrzewski	zakrzewski	PROPN
eurjchem-2237	227	223	,	,	PUNCT
eurjchem-2237	227	224	v.	v.	PROPN
eurjchem-2237	227	225	g.	g.	PROPN
eurjchem-2237	227	226	;	;	PUNCT
eurjchem-2237	227	227	dapprich	dapprich	PROPN
eurjchem-2237	227	228	,	,	PUNCT
eurjchem-2237	227	229	s.	s.	PROPN
eurjchem-2237	227	230	;	;	PUNCT
eurjchem-2237	227	231	daniels	daniels	PROPN
eurjchem-2237	227	232	,	,	PUNCT
eurjchem-2237	227	233	a.	a.	PROPN
eurjchem-2237	227	234	d.	d.	PROPN
eurjchem-2237	227	235	;	;	PUNCT
eurjchem-2237	227	236	strain	strain	NOUN
eurjchem-2237	227	237	,	,	PUNCT
eurjchem-2237	227	238	m.	m.	NOUN
eurjchem-2237	227	239	c.	c.	PROPN
eurjchem-2237	227	240	;	;	PUNCT
eurjchem-2237	227	241	farkas	farkas	PROPN
eurjchem-2237	227	242	,	,	PUNCT
eurjchem-2237	227	243	o.	o.	PROPN
eurjchem-2237	227	244	;	;	PUNCT
eurjchem-2237	227	245	malick	malick	PROPN
eurjchem-2237	227	246	,	,	PUNCT
eurjchem-2237	227	247	d.	d.	PROPN
eurjchem-2237	227	248	k.	k.	PROPN
eurjchem-2237	227	249	;	;	PUNCT
eurjchem-2237	227	250	rabuck	rabuck	VERB
eurjchem-2237	227	251	,	,	PUNCT
eurjchem-2237	227	252	a.	a.	PROPN
eurjchem-2237	227	253	d.	d.	PROPN
eurjchem-2237	227	254	;	;	PUNCT
eurjchem-2237	227	255	raghavachari	raghavachari	PROPN
eurjchem-2237	227	256	,	,	PUNCT
eurjchem-2237	227	257	k	k	PROPN
eurjchem-2237	227	258	;	;	PUNCT
eurjchem-2237	227	259	foresman	foresman	PROPN
eurjchem-2237	227	260	,	,	PUNCT
eurjchem-2237	227	261	j.	j.	PROPN
eurjchem-2237	227	262	b.	b.	PROPN
eurjchem-2237	227	263	;	;	PUNCT
eurjchem-2237	227	264	ortiz	ortiz	PROPN
eurjchem-2237	227	265	,	,	PUNCT
eurjchem-2237	227	266	j.	j.	PROPN
eurjchem-2237	227	267	v.	v.	PROPN
eurjchem-2237	227	268	;	;	PUNCT
eurjchem-2237	227	269	cui	cui	PROPN
eurjchem-2237	227	270	,	,	PUNCT
eurjchem-2237	227	271	q.	q.	PROPN
eurjchem-2237	227	272	;	;	PUNCT
eurjchem-2237	227	273	baboul	baboul	ADJ
eurjchem-2237	227	274	,	,	PUNCT
eurjchem-2237	227	275	a.	a.	NOUN
eurjchem-2237	227	276	g.	g.	PROPN
eurjchem-2237	227	277	;	;	PUNCT
eurjchem-2237	227	278	clifford	clifford	PROPN
eurjchem-2237	227	279	,	,	PUNCT
eurjchem-2237	227	280	s.	s.	PROPN
eurjchem-2237	227	281	;	;	PUNCT
eurjchem-2237	227	282	cioslowski	cioslowski	PROPN
eurjchem-2237	227	283	,	,	PUNCT
eurjchem-2237	227	284	j.	j.	PROPN
eurjchem-2237	227	285	;	;	PUNCT
eurjchem-2237	227	286	stefanov	stefanov	PROPN
eurjchem-2237	227	287	,	,	PUNCT
eurjchem-2237	227	288	b.	b.	PROPN
eurjchem-2237	227	289	b.	b.	PROPN
eurjchem-2237	227	290	;	;	PUNCT
eurjchem-2237	227	291	liu	liu	PROPN
eurjchem-2237	227	292	,	,	PUNCT
eurjchem-2237	227	293	g.	g.	PROPN
eurjchem-2237	227	294	;	;	PUNCT
eurjchem-2237	227	295	liashenko	liashenko	PROPN
eurjchem-2237	227	296	,	,	PUNCT
eurjchem-2237	227	297	a.	a.	NOUN
eurjchem-2237	227	298	;	;	PUNCT
eurjchem-2237	227	299	piskorz	piskorz	PROPN
eurjchem-2237	227	300	,	,	PUNCT
eurjchem-2237	227	301	p.	p.	NOUN
eurjchem-2237	227	302	;	;	PUNCT
eurjchem-2237	227	303	komaromi	komaromi	NOUN
eurjchem-2237	227	304	,	,	PUNCT
eurjchem-2237	227	305	i.	i.	NOUN
eurjchem-2237	227	306	;	;	PUNCT
eurjchem-2237	227	307	martin	martin	PROPN
eurjchem-2237	227	308	,	,	PUNCT
eurjchem-2237	227	309	r.	r.	PROPN
eurjchem-2237	227	310	l.	l.	PROPN
eurjchem-2237	227	311	;	;	PUNCT
eurjchem-2237	227	312	fox	fox	PROPN
eurjchem-2237	227	313	,	,	PUNCT
eurjchem-2237	227	314	d.	d.	PROPN
eurjchem-2237	227	315	j.	j.	PROPN
eurjchem-2237	227	316	;	;	PUNCT
eurjchem-2237	227	317	keith	keith	PROPN
eurjchem-2237	227	318	,	,	PUNCT
eurjchem-2237	227	319	t.	t.	PROPN
eurjchem-2237	227	320	;	;	PUNCT
eurjchem-2237	227	321	al	al	PROPN
eurjchem-2237	227	322	-	-	PUNCT
eurjchem-2237	227	323	laham	laham	PROPN
eurjchem-2237	227	324	,	,	PUNCT
eurjchem-2237	227	325	m.	m.	NOUN
eurjchem-2237	227	326	a.	a.	PROPN
eurjchem-2237	227	327	;	;	PUNCT
eurjchem-2237	228	1	peng	peng	PROPN
eurjchem-2237	228	2	,	,	PUNCT
eurjchem-2237	228	3	c.	c.	PROPN
eurjchem-2237	228	4	y.	y.	PROPN
eurjchem-2237	228	5	;	;	PUNCT
eurjchem-2237	228	6	nanayakkara	nanayakkara	PROPN
eurjchem-2237	228	7	,	,	PUNCT
eurjchem-2237	228	8	a.	a.	NOUN
eurjchem-2237	228	9	;	;	PUNCT
eurjchem-2237	228	10	challacombe	challacombe	ADJ
eurjchem-2237	228	11	,	,	PUNCT
eurjchem-2237	228	12	m.	m.	NOUN
eurjchem-2237	228	13	;	;	PUNCT
eurjchem-2237	228	14	gill	gill	PROPN
eurjchem-2237	228	15	,	,	PUNCT
eurjchem-2237	228	16	p.	p.	PROPN
eurjchem-2237	228	17	m.	m.	PROPN
eurjchem-2237	228	18	w.	w.	PROPN
eurjchem-2237	228	19	;	;	PUNCT
eurjchem-2237	228	20	johnson	johnson	PROPN
eurjchem-2237	228	21	,	,	PUNCT
eurjchem-2237	228	22	b.	b.	PROPN
eurjchem-2237	228	23	;	;	PUNCT
eurjchem-2237	228	24	chen	chen	PROPN
eurjchem-2237	228	25	,	,	PUNCT
eurjchem-2237	228	26	w.	w.	PROPN
eurjchem-2237	228	27	;	;	PUNCT
eurjchem-2237	228	28	wong	wong	PROPN
eurjchem-2237	228	29	,	,	PUNCT
eurjchem-2237	228	30	m.	m.	PROPN
eurjchem-2237	228	31	w.	w.	PROPN
eurjchem-2237	228	32	;	;	PUNCT
eurjchem-2237	228	33	gonzalez	gonzalez	PROPN
eurjchem-2237	228	34	,	,	PUNCT
eurjchem-2237	228	35	c.	c.	PROPN
eurjchem-2237	228	36	;	;	PUNCT
eurjchem-2237	228	37	pople	pople	PROPN
eurjchem-2237	228	38	,	,	PUNCT
eurjchem-2237	228	39	j.	j.	PROPN
eurjchem-2237	228	40	a.	a.	PROPN
eurjchem-2237	228	41	gaussian	gaussian	PROPN
eurjchem-2237	228	42	,	,	PUNCT
eurjchem-2237	228	43	inc	inc	PROPN
eurjchem-2237	228	44	.	.	PROPN
eurjchem-2237	228	45	,	,	PUNCT
eurjchem-2237	228	46	wallingford	wallingford	PROPN
eurjchem-2237	228	47	ct	ct	PROPN
eurjchem-2237	228	48	,	,	PUNCT
eurjchem-2237	228	49	2004	2004	NUM
eurjchem-2237	228	50	.	.	PUNCT
eurjchem-2237	229	1	[	[	X
eurjchem-2237	229	2	24	24	NUM
eurjchem-2237	229	3	]	]	PUNCT
eurjchem-2237	229	4	.	.	PUNCT
eurjchem-2237	230	1	dennington	dennington	PROPN
eurjchem-2237	230	2	,	,	PUNCT
eurjchem-2237	230	3	r.	r.	PROPN
eurjchem-2237	230	4	;	;	PUNCT
eurjchem-2237	230	5	keith	keith	PROPN
eurjchem-2237	230	6	,	,	PUNCT
eurjchem-2237	230	7	t.	t.	PROPN
eurjchem-2237	230	8	a.	a.	NOUN
eurjchem-2237	230	9	;	;	PUNCT
eurjchem-2237	230	10	millam	millam	PROPN
eurjchem-2237	230	11	,	,	PUNCT
eurjchem-2237	230	12	j.	j.	PROPN
eurjchem-2237	230	13	m.	m.	PROPN
eurjchem-2237	230	14	gaussview	gaussview	PROPN
eurjchem-2237	230	15	,	,	PUNCT
eurjchem-2237	230	16	version	version	NOUN
eurjchem-2237	230	17	6	6	NUM
eurjchem-2237	230	18	,	,	PUNCT
eurjchem-2237	230	19	semichem	semichem	PROPN
eurjchem-2237	230	20	inc	inc	PROPN
eurjchem-2237	230	21	.	.	PROPN
eurjchem-2237	230	22	;	;	PUNCT
eurjchem-2237	230	23	shawnee	shawnee	NOUN
eurjchem-2237	230	24	mission	mission	NOUN
eurjchem-2237	230	25	,	,	PUNCT
eurjchem-2237	230	26	ks	ks	NOUN
eurjchem-2237	230	27	,	,	PUNCT
eurjchem-2237	230	28	2016	2016	NUM
eurjchem-2237	230	29	.	.	PUNCT
eurjchem-2237	231	1	[	[	X
eurjchem-2237	231	2	25	25	NUM
eurjchem-2237	231	3	]	]	PUNCT
eurjchem-2237	231	4	.	.	PUNCT
eurjchem-2237	232	1	suhail	suhail	PROPN
eurjchem-2237	232	2	,	,	PUNCT
eurjchem-2237	232	3	m.	m.	NOUN
eurjchem-2237	232	4	;	;	PUNCT
eurjchem-2237	232	5	mukhtar	mukhtar	PROPN
eurjchem-2237	232	6	,	,	PUNCT
eurjchem-2237	232	7	s.	s.	PROPN
eurjchem-2237	232	8	d.	d.	PROPN
eurjchem-2237	232	9	;	;	PUNCT
eurjchem-2237	232	10	ali	ali	PROPN
eurjchem-2237	232	11	,	,	PUNCT
eurjchem-2237	232	12	i.	i.	PROPN
eurjchem-2237	232	13	;	;	PUNCT
eurjchem-2237	232	14	ansari	ansari	PROPN
eurjchem-2237	232	15	,	,	PUNCT
eurjchem-2237	232	16	a.	a.	NOUN
eurjchem-2237	232	17	;	;	PUNCT
eurjchem-2237	232	18	arora	arora	PROPN
eurjchem-2237	232	19	,	,	PUNCT
eurjchem-2237	232	20	s.	s.	PROPN
eurjchem-2237	232	21	theoretical	theoretical	PROPN
eurjchem-2237	232	22	dft	dft	PROPN
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eurjchem-2237	232	28	:	:	PUNCT
eurjchem-2237	232	29	a	a	DET
eurjchem-2237	232	30	mini	mini	ADJ
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eurjchem-2237	232	32	.	.	PUNCT
eurjchem-2237	233	1	eur	eur	PROPN
eurjchem-2237	233	2	.	.	PUNCT
eurjchem-2237	234	1	j.	j.	PROPN
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eurjchem-2237	234	3	.	.	PUNCT
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eurjchem-2237	235	2	,	,	PUNCT
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eurjchem-2237	235	4	,	,	PUNCT
eurjchem-2237	235	5	139–144	139–144	NUM
eurjchem-2237	235	6	.	.	PUNCT
eurjchem-2237	236	1	[	[	X
eurjchem-2237	236	2	26	26	NUM
eurjchem-2237	236	3	]	]	PUNCT
eurjchem-2237	236	4	.	.	PUNCT
eurjchem-2237	237	1	suhail	suhail	PROPN
eurjchem-2237	237	2	,	,	PUNCT
eurjchem-2237	237	3	m.	m.	NOUN
eurjchem-2237	237	4	the	the	DET
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eurjchem-2237	237	8	the	the	DET
eurjchem-2237	237	9	mechanism	mechanism	NOUN
eurjchem-2237	237	10	of	of	ADP
eurjchem-2237	237	11	action	action	NOUN
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eurjchem-2237	237	13	chiral	chiral	ADJ
eurjchem-2237	237	14	-	-	PUNCT
eurjchem-2237	237	15	antimalarial	antimalarial	ADJ
eurjchem-2237	237	16	drugs	drug	NOUN
eurjchem-2237	237	17	:	:	PUNCT
eurjchem-2237	237	18	a	a	DET
eurjchem-2237	237	19	docking	docking	NOUN
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eurjchem-2237	237	21	.	.	PUNCT
eurjchem-2237	238	1	j.	j.	PROPN
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eurjchem-2237	238	3	.	.	PUNCT
eurjchem-2237	239	1	biophys	biophy	NOUN
eurjchem-2237	239	2	.	.	PUNCT
eurjchem-2237	240	1	chem	chem	NOUN
eurjchem-2237	240	2	.	.	PUNCT
eurjchem-2237	241	1	2021	2021	NUM
eurjchem-2237	241	2	,	,	PUNCT
eurjchem-2237	241	3	20	20	NUM
eurjchem-2237	241	4	,	,	PUNCT
eurjchem-2237	241	5	501–516	501–516	NUM
eurjchem-2237	241	6	.	.	PUNCT
eurjchem-2237	242	1	[	[	X
eurjchem-2237	242	2	27	27	NUM
eurjchem-2237	242	3	]	]	PUNCT
eurjchem-2237	242	4	.	.	PUNCT
eurjchem-2237	243	1	suhail	suhail	PROPN
eurjchem-2237	243	2	,	,	PUNCT
eurjchem-2237	243	3	m.	m.	NOUN
eurjchem-2237	243	4	a	a	DET
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eurjchem-2237	243	8	-	-	PUNCT
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eurjchem-2237	243	14	of	of	ADP
eurjchem-2237	243	15	chiral	chiral	ADJ
eurjchem-2237	243	16	anti	anti	ADJ
eurjchem-2237	243	17	-	-	ADJ
eurjchem-2237	243	18	cov	cov	ADJ
eurjchem-2237	243	19	drugs	drug	NOUN
eurjchem-2237	243	20	to	to	PART
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eurjchem-2237	243	25	safely	safely	ADV
eurjchem-2237	243	26	.	.	PUNCT
eurjchem-2237	244	1	j.	j.	PROPN
eurjchem-2237	244	2	comput	comput	PROPN
eurjchem-2237	244	3	.	.	PUNCT
eurjchem-2237	245	1	biophys	biophy	NOUN
eurjchem-2237	245	2	.	.	PUNCT
eurjchem-2237	246	1	chem	chem	NOUN
eurjchem-2237	246	2	.	.	PUNCT
eurjchem-2237	247	1	2021	2021	NUM
eurjchem-2237	247	2	,	,	PUNCT
eurjchem-2237	247	3	20	20	NUM
eurjchem-2237	247	4	,	,	PUNCT
eurjchem-2237	247	5	417–432	417–432	NUM
eurjchem-2237	247	6	.	.	PUNCT
eurjchem-2237	248	1	[	[	X
eurjchem-2237	248	2	28	28	NUM
eurjchem-2237	248	3	]	]	PUNCT
eurjchem-2237	248	4	.	.	PUNCT
eurjchem-2237	249	1	suhail	suhail	PROPN
eurjchem-2237	249	2	,	,	PUNCT
eurjchem-2237	249	3	m.	m.	NOUN
eurjchem-2237	249	4	;	;	PUNCT
eurjchem-2237	249	5	ali	ali	PROPN
eurjchem-2237	249	6	,	,	PUNCT
eurjchem-2237	249	7	i.	i.	PROPN
eurjchem-2237	249	8	an	an	DET
eurjchem-2237	249	9	advanced	advanced	ADJ
eurjchem-2237	249	10	computational	computational	ADJ
eurjchem-2237	249	11	evaluation	evaluation	NOUN
eurjchem-2237	249	12	for	for	ADP
eurjchem-2237	249	13	the	the	DET
eurjchem-2237	249	14	most	most	ADV
eurjchem-2237	249	15	biologically	biologically	ADV
eurjchem-2237	249	16	active	active	ADJ
eurjchem-2237	249	17	enantiomers	enantiomer	NOUN
eurjchem-2237	249	18	of	of	ADP
eurjchem-2237	249	19	chiral	chiral	ADJ
eurjchem-2237	249	20	anti	anti	ADJ
eurjchem-2237	249	21	-	-	ADJ
eurjchem-2237	249	22	cancer	cancer	ADJ
eurjchem-2237	249	23	agents	agent	NOUN
eurjchem-2237	249	24	.	.	PUNCT
eurjchem-2237	250	1	anticancer	anticancer	NOUN
eurjchem-2237	250	2	agents	agent	NOUN
eurjchem-2237	250	3	med	me	VERB
eurjchem-2237	250	4	.	.	PUNCT
eurjchem-2237	250	5	chem	chem	PROPN
eurjchem-2237	250	6	.	.	PUNCT
eurjchem-2237	251	1	2021	2021	NUM
eurjchem-2237	251	2	,	,	PUNCT
eurjchem-2237	251	3	21	21	NUM
eurjchem-2237	251	4	,	,	PUNCT
eurjchem-2237	251	5	2075–2081	2075–2081	NUM
eurjchem-2237	251	6	.	.	PUNCT
eurjchem-2237	252	1	[	[	X
eurjchem-2237	252	2	29	29	NUM
eurjchem-2237	252	3	]	]	PUNCT
eurjchem-2237	252	4	.	.	PUNCT
eurjchem-2237	253	1	ali	ali	PROPN
eurjchem-2237	253	2	,	,	PUNCT
eurjchem-2237	253	3	i.	i.	PROPN
eurjchem-2237	253	4	;	;	PUNCT
eurjchem-2237	253	5	lone	lone	PROPN
eurjchem-2237	253	6	,	,	PUNCT
eurjchem-2237	253	7	m.	m.	NOUN
eurjchem-2237	253	8	n.	n.	NOUN
eurjchem-2237	253	9	;	;	PUNCT
eurjchem-2237	253	10	suhail	suhail	NOUN
eurjchem-2237	253	11	,	,	PUNCT
eurjchem-2237	253	12	m.	m.	NOUN
eurjchem-2237	253	13	;	;	PUNCT
eurjchem-2237	253	14	al	al	PROPN
eurjchem-2237	253	15	-	-	PUNCT
eurjchem-2237	253	16	othman	othman	PROPN
eurjchem-2237	253	17	,	,	PUNCT
eurjchem-2237	253	18	z.	z.	PROPN
eurjchem-2237	253	19	a.	a.	PROPN
eurjchem-2237	253	20	;	;	PUNCT
eurjchem-2237	253	21	alwarthan	alwarthan	PROPN
eurjchem-2237	253	22	,	,	PUNCT
eurjchem-2237	253	23	a.	a.	NOUN
eurjchem-2237	253	24	enantiomeric	enantiomeric	PROPN
eurjchem-2237	253	25	resolution	resolution	PROPN
eurjchem-2237	253	26	and	and	CCONJ
eurjchem-2237	253	27	simulation	simulation	NOUN
eurjchem-2237	253	28	studies	study	NOUN
eurjchem-2237	253	29	of	of	ADP
eurjchem-2237	253	30	four	four	NUM
eurjchem-2237	253	31	enantiomers	enantiomer	NOUN
eurjchem-2237	253	32	of	of	ADP
eurjchem-2237	253	33	5	5	NUM
eurjchem-2237	253	34	-	-	PUNCT
eurjchem-2237	253	35	bromo-3	bromo-3	PROPN
eurjchem-2237	253	36	-	-	PUNCT
eurjchem-2237	253	37	ethyl-3-(4	ethyl-3-(4	NOUN
eurjchem-2237	253	38	-	-	PUNCT
eurjchem-2237	253	39	nitrophenyl)-piperidine-2,6	nitrophenyl)-piperidine-2,6	NUM
eurjchem-2237	253	40	-	-	PUNCT
eurjchem-2237	253	41	dione	dione	NOUN
eurjchem-2237	253	42	on	on	ADP
eurjchem-2237	253	43	a	a	DET
eurjchem-2237	253	44	chiralpak	chiralpak	PROPN
eurjchem-2237	253	45	ia	ia	PROPN
eurjchem-2237	253	46	column	column	NOUN
eurjchem-2237	253	47	.	.	PUNCT
eurjchem-2237	254	1	rsc	rsc	PROPN
eurjchem-2237	254	2	adv	adv	PROPN
eurjchem-2237	254	3	.	.	PROPN
eurjchem-2237	254	4	2016	2016	NUM
eurjchem-2237	254	5	,	,	PUNCT
eurjchem-2237	254	6	6	6	NUM
eurjchem-2237	254	7	,	,	PUNCT
eurjchem-2237	254	8	14372–14380	14372–14380	NUM
eurjchem-2237	254	9	.	.	PUNCT
eurjchem-2237	255	1	[	[	X
eurjchem-2237	255	2	30	30	NUM
eurjchem-2237	255	3	]	]	SYM
eurjchem-2237	255	4	.	.	PUNCT
eurjchem-2237	255	5	alajmi	alajmi	PROPN
eurjchem-2237	255	6	,	,	PUNCT
eurjchem-2237	255	7	m.	m.	PROPN
eurjchem-2237	255	8	f.	f.	PROPN
eurjchem-2237	255	9	;	;	PUNCT
eurjchem-2237	255	10	hussain	hussain	PROPN
eurjchem-2237	255	11	,	,	PUNCT
eurjchem-2237	255	12	a.	a.	NOUN
eurjchem-2237	255	13	;	;	PUNCT
eurjchem-2237	255	14	suhail	suhail	NOUN
eurjchem-2237	255	15	,	,	PUNCT
eurjchem-2237	255	16	m.	m.	NOUN
eurjchem-2237	255	17	;	;	PUNCT
eurjchem-2237	255	18	mukhtar	mukhtar	PROPN
eurjchem-2237	255	19	,	,	PUNCT
eurjchem-2237	255	20	s.	s.	PROPN
eurjchem-2237	255	21	d.	d.	PROPN
eurjchem-2237	255	22	;	;	PUNCT
eurjchem-2237	255	23	sahoo	sahoo	PROPN
eurjchem-2237	255	24	,	,	PUNCT
eurjchem-2237	255	25	d.	d.	PROPN
eurjchem-2237	255	26	r.	r.	PROPN
eurjchem-2237	255	27	;	;	PUNCT
eurjchem-2237	255	28	asnin	asnin	PROPN
eurjchem-2237	255	29	,	,	PUNCT
eurjchem-2237	255	30	l.	l.	PROPN
eurjchem-2237	255	31	;	;	PUNCT
eurjchem-2237	255	32	ali	ali	PROPN
eurjchem-2237	255	33	,	,	PUNCT
eurjchem-2237	255	34	i.	i.	PROPN
eurjchem-2237	255	35	chiral	chiral	PROPN
eurjchem-2237	255	36	hplc	hplc	PROPN
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eurjchem-2237	255	39	modeling	modeling	NOUN
eurjchem-2237	255	40	of	of	ADP
eurjchem-2237	255	41	four	four	NUM
eurjchem-2237	255	42	stereomers	stereomer	NOUN
eurjchem-2237	255	43	of	of	ADP
eurjchem-2237	255	44	dl	dl	PROPN
eurjchem-2237	255	45	-	-	PUNCT
eurjchem-2237	255	46	leucine	leucine	NOUN
eurjchem-2237	255	47	-	-	PUNCT
eurjchem-2237	255	48	dl	dl	NOUN
eurjchem-2237	255	49	-	-	PUNCT
eurjchem-2237	255	50	tryptophan	tryptophan	NOUN
eurjchem-2237	255	51	dipeptide	dipeptide	NOUN
eurjchem-2237	255	52	on	on	ADP
eurjchem-2237	255	53	amylose	amylose	ADJ
eurjchem-2237	255	54	chiral	chiral	ADJ
eurjchem-2237	255	55	column	column	NOUN
eurjchem-2237	255	56	:	:	PUNCT
eurjchem-2237	255	57	modeling	modeling	NOUN
eurjchem-2237	255	58	of	of	ADP
eurjchem-2237	255	59	four	four	NUM
eurjchem-2237	255	60	stereomers	stereomer	NOUN
eurjchem-2237	255	61	.	.	PUNCT
eurjchem-2237	256	1	chirality	chirality	NOUN
eurjchem-2237	256	2	2016	2016	NUM
eurjchem-2237	256	3	,	,	PUNCT
eurjchem-2237	256	4	28	28	NUM
eurjchem-2237	256	5	,	,	PUNCT
eurjchem-2237	256	6	642–648	642–648	NUM
eurjchem-2237	256	7	.	.	PUNCT
eurjchem-2237	257	1	[	[	X
eurjchem-2237	257	2	31	31	NUM
eurjchem-2237	257	3	]	]	SYM
eurjchem-2237	257	4	.	.	PUNCT
eurjchem-2237	257	5	ali	ali	PROPN
eurjchem-2237	257	6	,	,	PUNCT
eurjchem-2237	257	7	i.	i.	PROPN
eurjchem-2237	257	8	;	;	PUNCT
eurjchem-2237	257	9	suhail	suhail	NOUN
eurjchem-2237	257	10	,	,	PUNCT
eurjchem-2237	257	11	m.	m.	NOUN
eurjchem-2237	257	12	;	;	PUNCT
eurjchem-2237	257	13	asnin	asnin	ADJ
eurjchem-2237	257	14	,	,	PUNCT
eurjchem-2237	257	15	l.	l.	PROPN
eurjchem-2237	257	16	chiral	chiral	ADJ
eurjchem-2237	257	17	separation	separation	NOUN
eurjchem-2237	257	18	and	and	CCONJ
eurjchem-2237	257	19	modeling	modeling	NOUN
eurjchem-2237	257	20	of	of	ADP
eurjchem-2237	257	21	quinolones	quinolone	NOUN
eurjchem-2237	257	22	on	on	ADP
eurjchem-2237	257	23	teicoplanin	teicoplanin	PROPN
eurjchem-2237	257	24	macrocyclic	macrocyclic	NOUN
eurjchem-2237	257	25	glycopeptide	glycopeptide	NOUN
eurjchem-2237	257	26	antibiotics	antibiotic	NOUN
eurjchem-2237	257	27	csp	csp	PROPN
eurjchem-2237	257	28	.	.	PROPN
eurjchem-2237	257	29	chirality	chirality	PROPN
eurjchem-2237	257	30	2018	2018	NUM
eurjchem-2237	257	31	,	,	PUNCT
eurjchem-2237	257	32	30	30	NUM
eurjchem-2237	257	33	,	,	PUNCT
eurjchem-2237	257	34	1304–1311	1304–1311	NUM
eurjchem-2237	257	35	.	.	PUNCT
eurjchem-2237	258	1	[	[	X
eurjchem-2237	258	2	32	32	NUM
eurjchem-2237	258	3	]	]	PUNCT
eurjchem-2237	258	4	.	.	PUNCT
eurjchem-2237	258	5	ali	ali	PROPN
eurjchem-2237	258	6	,	,	PUNCT
eurjchem-2237	258	7	i.	i.	PROPN
eurjchem-2237	258	8	;	;	PUNCT
eurjchem-2237	258	9	suhail	suhail	NOUN
eurjchem-2237	258	10	,	,	PUNCT
eurjchem-2237	258	11	m.	m.	NOUN
eurjchem-2237	258	12	;	;	PUNCT
eurjchem-2237	258	13	alothman	alothman	ADJ
eurjchem-2237	258	14	,	,	PUNCT
eurjchem-2237	258	15	z.	z.	PROPN
eurjchem-2237	258	16	a.	a.	PROPN
eurjchem-2237	258	17	;	;	PUNCT
eurjchem-2237	258	18	alwarthan	alwarthan	PROPN
eurjchem-2237	258	19	,	,	PUNCT
eurjchem-2237	258	20	a.	a.	NOUN
eurjchem-2237	258	21	chiral	chiral	ADJ
eurjchem-2237	258	22	separation	separation	NOUN
eurjchem-2237	258	23	and	and	CCONJ
eurjchem-2237	258	24	modeling	modeling	NOUN
eurjchem-2237	258	25	of	of	ADP
eurjchem-2237	258	26	baclofen	baclofen	PROPN
eurjchem-2237	258	27	,	,	PUNCT
eurjchem-2237	258	28	bupropion	bupropion	NOUN
eurjchem-2237	258	29	,	,	PUNCT
eurjchem-2237	258	30	and	and	CCONJ
eurjchem-2237	258	31	etodolac	etodolac	NOUN
eurjchem-2237	258	32	profens	profen	NOUN
eurjchem-2237	258	33	on	on	ADP
eurjchem-2237	258	34	amylose	amylose	NOUN
eurjchem-2237	258	35	reversed	reverse	VERB
eurjchem-2237	258	36	phase	phase	NOUN
eurjchem-2237	258	37	chiral	chiral	ADJ
eurjchem-2237	258	38	column	column	NOUN
eurjchem-2237	258	39	.	.	PUNCT
eurjchem-2237	259	1	chirality	chirality	NOUN
eurjchem-2237	259	2	2017	2017	NUM
eurjchem-2237	259	3	,	,	PUNCT
eurjchem-2237	259	4	29	29	NUM
eurjchem-2237	259	5	,	,	PUNCT
eurjchem-2237	259	6	386–397	386–397	NUM
eurjchem-2237	259	7	.	.	PUNCT
eurjchem-2237	260	1	[	[	X
eurjchem-2237	260	2	33	33	NUM
eurjchem-2237	260	3	]	]	PUNCT
eurjchem-2237	260	4	.	.	PUNCT
eurjchem-2237	261	1	kuppens	kuppens	PROPN
eurjchem-2237	261	2	,	,	PUNCT
eurjchem-2237	261	3	t.	t.	PROPN
eurjchem-2237	261	4	;	;	PUNCT
eurjchem-2237	261	5	vandyck	vandyck	VERB
eurjchem-2237	261	6	,	,	PUNCT
eurjchem-2237	261	7	k.	k.	PROPN
eurjchem-2237	261	8	;	;	PUNCT
eurjchem-2237	261	9	van	van	PROPN
eurjchem-2237	261	10	der	der	NOUN
eurjchem-2237	261	11	eycken	eycken	VERB
eurjchem-2237	261	12	,	,	PUNCT
eurjchem-2237	261	13	j.	j.	PROPN
eurjchem-2237	261	14	;	;	PUNCT
eurjchem-2237	261	15	herrebout	herrebout	PROPN
eurjchem-2237	261	16	,	,	PUNCT
eurjchem-2237	261	17	w.	w.	PROPN
eurjchem-2237	261	18	;	;	PUNCT
eurjchem-2237	261	19	van	van	PROPN
eurjchem-2237	261	20	der	der	PROPN
eurjchem-2237	261	21	veken	veken	PROPN
eurjchem-2237	261	22	,	,	PUNCT
eurjchem-2237	261	23	b.	b.	PROPN
eurjchem-2237	261	24	;	;	PUNCT
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eurjchem-2237	261	26	,	,	PUNCT
eurjchem-2237	261	27	p.	p.	NOUN
eurjchem-2237	261	28	a	a	DET
eurjchem-2237	261	29	dft	dft	ADJ
eurjchem-2237	261	30	conformational	conformational	ADJ
eurjchem-2237	261	31	analysis	analysis	NOUN
eurjchem-2237	261	32	and	and	CCONJ
eurjchem-2237	261	33	vcd	vcd	NOUN
eurjchem-2237	261	34	study	study	NOUN
eurjchem-2237	261	35	on	on	ADP
eurjchem-2237	261	36	methyl	methyl	NOUN
eurjchem-2237	261	37	tetrahydrofuran-2	tetrahydrofuran-2	NOUN
eurjchem-2237	261	38	-	-	NOUN
eurjchem-2237	261	39	carboxylate	carboxylate	NOUN
eurjchem-2237	261	40	.	.	PUNCT
eurjchem-2237	262	1	spectrochim	spectrochim	PROPN
eurjchem-2237	262	2	.	.	PUNCT
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eurjchem-2237	263	5	biomol	biomol	PROPN
eurjchem-2237	263	6	.	.	PUNCT
eurjchem-2237	264	1	spectrosc	spectrosc	PROPN
eurjchem-2237	264	2	.	.	PUNCT
eurjchem-2237	265	1	2007	2007	NUM
eurjchem-2237	265	2	,	,	PUNCT
eurjchem-2237	265	3	67	67	NUM
eurjchem-2237	265	4	,	,	PUNCT
eurjchem-2237	265	5	402–411	402–411	NUM
eurjchem-2237	265	6	.	.	PUNCT
eurjchem-2237	266	1	[	[	X
eurjchem-2237	266	2	34	34	NUM
eurjchem-2237	266	3	]	]	PUNCT
eurjchem-2237	266	4	.	.	PUNCT
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eurjchem-2237	267	2	,	,	PUNCT
eurjchem-2237	267	3	a.	a.	PROPN
eurjchem-2237	267	4	d.	d.	PROPN
eurjchem-2237	267	5	density	density	PROPN
eurjchem-2237	267	6	-	-	PUNCT
eurjchem-2237	267	7	functional	functional	ADJ
eurjchem-2237	267	8	thermochemistry	thermochemistry	NOUN
eurjchem-2237	267	9	.	.	PUNCT
eurjchem-2237	268	1	i.	i.	PROPN
eurjchem-2237	268	2	the	the	DET
eurjchem-2237	268	3	effect	effect	NOUN
eurjchem-2237	268	4	of	of	ADP
eurjchem-2237	268	5	the	the	DET
eurjchem-2237	268	6	exchange	exchange	NOUN
eurjchem-2237	268	7	-	-	PUNCT
eurjchem-2237	268	8	only	only	ADV
eurjchem-2237	268	9	gradient	gradient	ADJ
eurjchem-2237	268	10	correction	correction	NOUN
eurjchem-2237	268	11	.	.	PUNCT
eurjchem-2237	269	1	j.	j.	PROPN
eurjchem-2237	269	2	chem	chem	PROPN
eurjchem-2237	269	3	.	.	PUNCT
eurjchem-2237	270	1	phys	phy	NOUN
eurjchem-2237	270	2	.	.	PUNCT
eurjchem-2237	271	1	1992	1992	NUM
eurjchem-2237	271	2	,	,	PUNCT
eurjchem-2237	271	3	96	96	NUM
eurjchem-2237	271	4	,	,	PUNCT
eurjchem-2237	271	5	2155	2155	NUM
eurjchem-2237	271	6	–	–	PUNCT
eurjchem-2237	271	7	2160	2160	NUM
eurjchem-2237	271	8	.	.	PUNCT
eurjchem-2237	272	1	[	[	X
eurjchem-2237	272	2	35	35	NUM
eurjchem-2237	272	3	]	]	SYM
eurjchem-2237	272	4	.	.	PUNCT
eurjchem-2237	273	1	lee	lee	PROPN
eurjchem-2237	273	2	,	,	PUNCT
eurjchem-2237	273	3	c.	c.	PROPN
eurjchem-2237	273	4	;	;	PUNCT
eurjchem-2237	273	5	yang	yang	PROPN
eurjchem-2237	273	6	,	,	PUNCT
eurjchem-2237	273	7	w.	w.	PROPN
eurjchem-2237	273	8	;	;	PUNCT
eurjchem-2237	273	9	parr	parr	PROPN
eurjchem-2237	273	10	,	,	PUNCT
eurjchem-2237	273	11	r.	r.	PROPN
eurjchem-2237	273	12	g.	g.	PROPN
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eurjchem-2237	273	15	the	the	DET
eurjchem-2237	273	16	colle	colle	NOUN
eurjchem-2237	273	17	-	-	PUNCT
eurjchem-2237	273	18	salvetti	salvetti	VERB
eurjchem-2237	273	19	correlation	correlation	NOUN
eurjchem-2237	273	20	-	-	PUNCT
eurjchem-2237	273	21	energy	energy	NOUN
eurjchem-2237	273	22	formula	formula	NOUN
eurjchem-2237	273	23	into	into	ADP
eurjchem-2237	273	24	a	a	DET
eurjchem-2237	273	25	functional	functional	NOUN
eurjchem-2237	273	26	of	of	ADP
eurjchem-2237	273	27	the	the	DET
eurjchem-2237	273	28	electron	electron	NOUN
eurjchem-2237	273	29	density	density	NOUN
eurjchem-2237	273	30	.	.	PUNCT
eurjchem-2237	274	1	phys	phy	NOUN
eurjchem-2237	274	2	.	.	PUNCT
eurjchem-2237	275	1	rev	rev	PROPN
eurjchem-2237	275	2	.	.	PROPN
eurjchem-2237	275	3	b	b	PROPN
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eurjchem-2237	275	5	.	.	PUNCT
eurjchem-2237	276	1	matter	matter	PROPN
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eurjchem-2237	276	3	,	,	PUNCT
eurjchem-2237	276	4	37	37	NUM
eurjchem-2237	276	5	,	,	PUNCT
eurjchem-2237	276	6	785–789	785–789	NUM
eurjchem-2237	276	7	.	.	PUNCT
eurjchem-2237	277	1	copyright	copyright	NOUN
eurjchem-2237	277	2	©	©	ADP
eurjchem-2237	277	3	2022	2022	NUM
eurjchem-2237	277	4	by	by	ADP
eurjchem-2237	277	5	authors	author	NOUN
eurjchem-2237	277	6	.	.	PUNCT
eurjchem-2237	278	1	this	this	DET
eurjchem-2237	278	2	work	work	NOUN
eurjchem-2237	278	3	is	be	AUX
eurjchem-2237	278	4	published	publish	VERB
eurjchem-2237	278	5	and	and	CCONJ
eurjchem-2237	278	6	licensed	license	VERB
eurjchem-2237	278	7	by	by	ADP
eurjchem-2237	278	8	atlanta	atlanta	PROPN
eurjchem-2237	278	9	publishing	publishing	PROPN
eurjchem-2237	278	10	house	house	PROPN
eurjchem-2237	278	11	llc	llc	PROPN
eurjchem-2237	278	12	,	,	PUNCT
eurjchem-2237	278	13	atlanta	atlanta	PROPN
eurjchem-2237	278	14	,	,	PUNCT
eurjchem-2237	278	15	ga	ga	PROPN
eurjchem-2237	278	16	,	,	PUNCT
eurjchem-2237	278	17	usa	usa	PROPN
eurjchem-2237	278	18	.	.	PUNCT
eurjchem-2237	279	1	the	the	DET
eurjchem-2237	279	2	full	full	ADJ
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eurjchem-2237	279	4	of	of	ADP
eurjchem-2237	279	5	this	this	DET
eurjchem-2237	279	6	license	license	NOUN
eurjchem-2237	279	7	are	be	AUX
eurjchem-2237	279	8	available	available	ADJ
eurjchem-2237	279	9	at	at	ADP
eurjchem-2237	279	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2237	279	11	and	and	CCONJ
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eurjchem-2237	279	13	the	the	DET
eurjchem-2237	279	14	creative	creative	ADJ
eurjchem-2237	279	15	commons	common	NOUN
eurjchem-2237	279	16	attribution	attribution	NOUN
eurjchem-2237	279	17	-	-	PUNCT
eurjchem-2237	279	18	non	non	ADJ
eurjchem-2237	279	19	commercial	commercial	NOUN
eurjchem-2237	279	20	(	(	PUNCT
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eurjchem-2237	279	23	nc	nc	PROPN
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eurjchem-2237	279	25	(	(	PUNCT
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eurjchem-2237	279	31	(	(	PUNCT
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eurjchem-2237	279	33	)	)	PUNCT
eurjchem-2237	279	34	.	.	PUNCT
eurjchem-2237	280	1	by	by	ADP
eurjchem-2237	280	2	accessing	access	VERB
eurjchem-2237	280	3	the	the	DET
eurjchem-2237	280	4	work	work	NOUN
eurjchem-2237	280	5	,	,	PUNCT
eurjchem-2237	280	6	you	you	PRON
eurjchem-2237	280	7	hereby	hereby	ADV
eurjchem-2237	280	8	accept	accept	VERB
eurjchem-2237	280	9	the	the	DET
eurjchem-2237	280	10	terms	term	NOUN
eurjchem-2237	280	11	.	.	PUNCT
eurjchem-2237	281	1	this	this	PRON
eurjchem-2237	281	2	is	be	AUX
eurjchem-2237	281	3	an	an	DET
eurjchem-2237	281	4	open	open	ADJ
eurjchem-2237	281	5	access	access	NOUN
eurjchem-2237	281	6	article	article	NOUN
eurjchem-2237	281	7	distributed	distribute	VERB
eurjchem-2237	281	8	under	under	ADP
eurjchem-2237	281	9	the	the	DET
eurjchem-2237	281	10	terms	term	NOUN
eurjchem-2237	281	11	and	and	CCONJ
eurjchem-2237	281	12	conditions	condition	NOUN
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eurjchem-2237	281	14	the	the	DET
eurjchem-2237	281	15	cc	cc	PROPN
eurjchem-2237	281	16	by	by	ADP
eurjchem-2237	281	17	nc	nc	PROPN
eurjchem-2237	281	18	license	license	PROPN
eurjchem-2237	281	19	,	,	PUNCT
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eurjchem-2237	281	21	permits	permit	VERB
eurjchem-2237	281	22	unrestricted	unrestricted	ADJ
eurjchem-2237	281	23	non	non	ADJ
eurjchem-2237	281	24	-	-	ADJ
eurjchem-2237	281	25	commercial	commercial	ADJ
eurjchem-2237	281	26	use	use	NOUN
eurjchem-2237	281	27	,	,	PUNCT
eurjchem-2237	281	28	distribution	distribution	NOUN
eurjchem-2237	281	29	,	,	PUNCT
eurjchem-2237	281	30	and	and	CCONJ
eurjchem-2237	281	31	reproduction	reproduction	NOUN
eurjchem-2237	281	32	in	in	ADP
eurjchem-2237	281	33	any	any	DET
eurjchem-2237	281	34	medium	medium	NOUN
eurjchem-2237	281	35	,	,	PUNCT
eurjchem-2237	281	36	provided	provide	VERB
eurjchem-2237	281	37	the	the	DET
eurjchem-2237	281	38	original	original	ADJ
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eurjchem-2237	281	41	properly	properly	ADV
eurjchem-2237	281	42	cited	cite	VERB
eurjchem-2237	281	43	without	without	ADP
eurjchem-2237	281	44	any	any	DET
eurjchem-2237	281	45	further	further	ADJ
eurjchem-2237	281	46	permission	permission	NOUN
eurjchem-2237	281	47	from	from	ADP
eurjchem-2237	281	48	atlanta	atlanta	PROPN
eurjchem-2237	281	49	publishing	publishing	PROPN
eurjchem-2237	281	50	house	house	PROPN
eurjchem-2237	281	51	llc	llc	PROPN
eurjchem-2237	281	52	(	(	PUNCT
eurjchem-2237	281	53	european	european	PROPN
eurjchem-2237	281	54	journal	journal	PROPN
eurjchem-2237	281	55	of	of	ADP
eurjchem-2237	281	56	chemistry	chemistry	NOUN
eurjchem-2237	281	57	)	)	PUNCT
eurjchem-2237	281	58	.	.	PUNCT
eurjchem-2237	282	1	no	no	DET
eurjchem-2237	282	2	use	use	NOUN
eurjchem-2237	282	3	,	,	PUNCT
eurjchem-2237	282	4	distribution	distribution	NOUN
eurjchem-2237	282	5	or	or	CCONJ
eurjchem-2237	282	6	reproduction	reproduction	NOUN
eurjchem-2237	282	7	is	be	AUX
eurjchem-2237	282	8	permitted	permit	VERB
eurjchem-2237	282	9	which	which	PRON
eurjchem-2237	282	10	does	do	AUX
eurjchem-2237	282	11	not	not	PART
eurjchem-2237	282	12	comply	comply	VERB
eurjchem-2237	282	13	with	with	ADP
eurjchem-2237	282	14	these	these	DET
eurjchem-2237	282	15	terms	term	NOUN
eurjchem-2237	282	16	.	.	PUNCT
eurjchem-2237	283	1	permissions	permission	NOUN
eurjchem-2237	283	2	for	for	ADP
eurjchem-2237	283	3	commercial	commercial	ADJ
eurjchem-2237	283	4	use	use	NOUN
eurjchem-2237	283	5	of	of	ADP
eurjchem-2237	283	6	this	this	DET
eurjchem-2237	283	7	work	work	NOUN
eurjchem-2237	283	8	beyond	beyond	ADP
eurjchem-2237	283	9	the	the	DET
eurjchem-2237	283	10	scope	scope	NOUN
eurjchem-2237	283	11	of	of	ADP
eurjchem-2237	283	12	the	the	DET
eurjchem-2237	283	13	license	license	NOUN
eurjchem-2237	283	14	(	(	PUNCT
eurjchem-2237	283	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2237	283	16	)	)	PUNCT
eurjchem-2237	283	17	are	be	AUX
eurjchem-2237	283	18	administered	administer	VERB
eurjchem-2237	283	19	by	by	ADP
eurjchem-2237	283	20	atlanta	atlanta	PROPN
eurjchem-2237	283	21	publishing	publishing	PROPN
eurjchem-2237	283	22	house	house	PROPN
eurjchem-2237	283	23	llc	llc	PROPN
eurjchem-2237	283	24	(	(	PUNCT
eurjchem-2237	283	25	european	european	PROPN
eurjchem-2237	283	26	journal	journal	PROPN
eurjchem-2237	283	27	of	of	ADP
eurjchem-2237	283	28	chemistry	chemistry	NOUN
eurjchem-2237	283	29	)	)	PUNCT
eurjchem-2237	283	30	.	.	PUNCT
eurjchem-2237	284	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2237	284	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2237	284	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2237	284	4	1	1	NUM
eurjchem-2237	284	5	.	.	PUNCT
eurjchem-2237	284	6	introduction	introduction	NOUN
eurjchem-2237	284	7	2	2	NUM
eurjchem-2237	284	8	.	.	PUNCT
eurjchem-2237	284	9	experimental	experimental	ADJ
eurjchem-2237	284	10	2.1	2.1	NUM
eurjchem-2237	284	11	.	.	PUNCT
eurjchem-2237	284	12	software	software	NOUN
eurjchem-2237	284	13	and	and	CCONJ
eurjchem-2237	284	14	tools	tool	NOUN
eurjchem-2237	284	15	2.2	2.2	NUM
eurjchem-2237	284	16	.	.	PUNCT
eurjchem-2237	285	1	simulation	simulation	NOUN
eurjchem-2237	285	2	method	method	PROPN
eurjchem-2237	285	3	3	3	NUM
eurjchem-2237	285	4	.	.	NOUN
eurjchem-2237	285	5	results	result	NOUN
eurjchem-2237	285	6	and	and	CCONJ
eurjchem-2237	285	7	discussion	discussion	NOUN
eurjchem-2237	285	8	3.1	3.1	NUM
eurjchem-2237	285	9	.	.	PUNCT
eurjchem-2237	286	1	vibrational	vibrational	ADJ
eurjchem-2237	286	2	spectroscopic	spectroscopic	ADJ
eurjchem-2237	286	3	data	datum	NOUN
eurjchem-2237	286	4	3.2	3.2	NUM
eurjchem-2237	286	5	.	.	PUNCT
eurjchem-2237	287	1	raman	raman	NOUN
eurjchem-2237	287	2	spectrum	spectrum	NOUN
eurjchem-2237	287	3	3.3	3.3	NUM
eurjchem-2237	287	4	.	.	PUNCT
eurjchem-2237	288	1	depolarization	depolarization	NOUN
eurjchem-2237	288	2	spectra	spectra	NOUN
eurjchem-2237	288	3	3.4	3.4	NUM
eurjchem-2237	288	4	.	.	PUNCT
eurjchem-2237	289	1	optimization	optimization	NOUN
eurjchem-2237	289	2	energy	energy	NOUN
eurjchem-2237	289	3	3.5	3.5	NUM
eurjchem-2237	289	4	.	.	PUNCT
eurjchem-2237	290	1	charge	charge	NOUN
eurjchem-2237	290	2	distribution	distribution	NOUN
eurjchem-2237	290	3	3.6	3.6	NUM
eurjchem-2237	290	4	.	.	PUNCT
eurjchem-2237	291	1	homo	homo	NOUN
eurjchem-2237	291	2	-	-	PUNCT
eurjchem-2237	291	3	lumo	lumo	NOUN
eurjchem-2237	291	4	analysis	analysis	NOUN
eurjchem-2237	291	5	3.7	3.7	NUM
eurjchem-2237	291	6	.	.	PUNCT
eurjchem-2237	292	1	other	other	ADJ
eurjchem-2237	292	2	parameters	parameter	NOUN
eurjchem-2237	292	3	4	4	NUM
eurjchem-2237	292	4	.	.	PUNCT
eurjchem-2237	292	5	conclusions	conclusion	NOUN
eurjchem-2237	292	6	disclosure	disclosure	NOUN
eurjchem-2237	292	7	statement	statement	NOUN
eurjchem-2237	292	8	credit	credit	NOUN
eurjchem-2237	292	9	authorship	authorship	NOUN
eurjchem-2237	292	10	contribution	contribution	NOUN
eurjchem-2237	292	11	statement	statement	NOUN
eurjchem-2237	292	12	orcid	orcid	NOUN
eurjchem-2237	292	13	and	and	CCONJ
eurjchem-2237	292	14	email	email	NOUN
eurjchem-2237	292	15	references	reference	NOUN
eurjchem-2237	292	16	printfield10	printfield10	PROPN
eurjchem-2237	292	17	:	:	PUNCT
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eurjchem-2237	292	19	:	:	PUNCT
eurjchem-2237	292	20	printfield12	printfield12	PROPN
eurjchem-2237	292	21	:	:	PUNCT
eurjchem-2237	292	22	printfield13	printfield13	VERB
eurjchem-2237	292	23	:	:	PUNCT
eurjchem-2237	292	24	printfield14	printfield14	NOUN
eurjchem-2237	292	25	:	:	PUNCT
eurjchem-2237	292	26	printfield15	printfield15	NOUN
eurjchem-2237	292	27	:	:	PUNCT
eurjchem-2237	292	28	printfield20	printfield20	PROPN
eurjchem-2237	292	29	:	:	PUNCT
eurjchem-2237	292	30	printfield21	printfield21	ADJ
eurjchem-2237	292	31	:	:	PUNCT
eurjchem-2237	292	32	printfield22	printfield22	NOUN
eurjchem-2237	292	33	:	:	PUNCT
eurjchem-2237	292	34	printfield23	printfield23	NOUN
eurjchem-2237	292	35	:	:	PUNCT
eurjchem-2237	292	36	printfield24	printfield24	NOUN
eurjchem-2237	292	37	:	:	PUNCT
eurjchem-2237	292	38	printfield25	printfield25	NOUN
eurjchem-2237	292	39	:	:	PUNCT